diff --git a/src/pymatgen/core/periodic_table.json b/src/pymatgen/core/periodic_table.json
index 930c7f55ec0..e0b56082370 100644
--- a/src/pymatgen/core/periodic_table.json
+++ b/src/pymatgen/core/periodic_table.json
@@ -33,7 +33,10 @@
"Critical temperature": "no data K",
"Density of solid": "10070 kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].6d1.7s2",
+ "Electronic structure": {
+ "0": "[Rn].6d1.7s2",
+ "3": "[Xe].4f14.5d10.6s2.6p6"
+ },
"Ionic radii": {
"3": 1.26
},
@@ -191,7 +194,10 @@
"Critical temperature": "no data K",
"Density of solid": "10490 kg m-3",
"Electrical resistivity": "1.63 10-8 Ω m",
- "Electronic structure": "[Kr].4d10.5s1",
+ "Electronic structure": {
+ "0": "[Kr].4d10.5s1",
+ "1": "[Kr].4d10"
+ },
"ICSD oxidation states": [
1,
2,
@@ -375,7 +381,10 @@
"Critical temperature": "no data K",
"Density of solid": "2700 kg m-3",
"Electrical resistivity": "2.7 10-8 Ω m",
- "Electronic structure": "[Ne].3s2.3p1",
+ "Electronic structure": {
+ "0": "[Ne].3s2.3p1",
+ "3": "1s2.2s2.2p6"
+ },
"ICSD oxidation states": [
3
],
@@ -465,7 +474,10 @@
"Critical temperature": "no data K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].5f7.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f7.7s2",
+ "3": "[Rn].5f6"
+ },
"Ionic radii": {
"2": 1.4,
"3": 1.115,
@@ -667,7 +679,9 @@
"Critical temperature": "150.8 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Ne].3s2.3p6",
+ "Electronic structure": {
+ "0": "[Ne].3s2.3p6"
+ },
"Liquid range": "3.5 K",
"Max oxidation state": 0,
"Melting point": "83.8 K",
@@ -739,7 +753,12 @@
"Critical temperature": "1700 K",
"Density of solid": "5727 kg m-3",
"Electrical resistivity": "33 10-8 Ω m",
- "Electronic structure": "[Ar].3d10.4s2.4p3",
+ "Electronic structure": {
+ "0": "[Ar].3d10.4s2.4p3",
+ "3": "[Ar].3d10.4s2",
+ "5": "[Ar].3d10",
+ "-3": "[Ar].3d10.4s2.4p6"
+ },
"ICSD oxidation states": [
2,
3,
@@ -873,7 +892,11 @@
"Critical temperature": "no data K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d10.6s2.6p5",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d10.6s2.6p5",
+ "1": "[Xe].4f14.5d10.6s2.6p4",
+ "-1": "[Xe].4f14.5d10.6s2.6p6"
+ },
"Ionic radii": {
"7": 0.76
},
@@ -1034,7 +1057,10 @@
"Critical temperature": "no data K",
"Density of solid": "19300 kg m-3",
"Electrical resistivity": "2.2 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d10.6s1",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d10.6s1",
+ "3": "[Xe].4f14.5d8"
+ },
"Ionic radii": {
"1": 1.51,
"3": 0.99,
@@ -1203,7 +1229,10 @@
"Critical temperature": "no data K",
"Density of solid": "2460 kg m-3",
"Electrical resistivity": "> 101210-8 Ω m",
- "Electronic structure": "[He].2s2.2p1",
+ "Electronic structure": {
+ "0": "[He].2s2.2p1",
+ "3": "1s2"
+ },
"ICSD oxidation states": [
3,
-3
@@ -1301,7 +1330,10 @@
"Critical temperature": "no data K",
"Density of solid": "3510 kg m-3",
"Electrical resistivity": "34 10-8 Ω m",
- "Electronic structure": "[Xe].6s2",
+ "Electronic structure": {
+ "0": "[Xe].6s2",
+ "2": "[Kr].4d10.5s2.5p6"
+ },
"ICSD oxidation states": [
2
],
@@ -1457,7 +1489,10 @@
"Critical temperature": "no data K",
"Density of solid": "1848 kg m-3",
"Electrical resistivity": "3.8 10-8 Ω m",
- "Electronic structure": "[He].2s2",
+ "Electronic structure": {
+ "0": "[He].2s2",
+ "2": "1s2"
+ },
"ICSD oxidation states": [
2
],
@@ -1553,7 +1588,10 @@
"Critical temperature": "no data K",
"Density of solid": "9780 kg m-3",
"Electrical resistivity": "130 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d10.6s2.6p3",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d10.6s2.6p3",
+ "3": "[Xe].4f14.5d10.6s2"
+ },
"ICSD oxidation states": [
1,
2,
@@ -1723,7 +1761,10 @@
"Critical temperature": "no data K",
"Density of solid": "14780 kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].5f9.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f9.7s2",
+ "3": "[Rn].5f8"
+ },
"Ionic radii": {
"3": 1.1,
"4": 0.97
@@ -1907,7 +1948,14 @@
"Critical temperature": "586 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "> 101810-8 Ω m",
- "Electronic structure": "[Ar].3d10.4s2.4p5",
+ "Electronic structure": {
+ "0": "[Ar].3d10.4s2.4p5",
+ "-1": "[Ar].3d10.4s2.4p6",
+ "1": "[Ar].3d10.4s2.4p4",
+ "3": "[Ar].3d10.4s2.4p2",
+ "5": "[Ar].3d10.4s2",
+ "7": "[Ar].3d10"
+ },
"ICSD oxidation states": [
5,
-1
@@ -2047,7 +2095,11 @@
"Critical temperature": "no data K",
"Density of solid": "2267 kg m-3",
"Electrical resistivity": "about 1000 - direction dependent10-8 Ω m",
- "Electronic structure": "[He].2s2.2p2",
+ "Electronic structure": {
+ "0": "[He].2s2.2p2",
+ "-4": "[He].2s2.2p6",
+ "4": "1s2"
+ },
"ICSD oxidation states": [
2,
3,
@@ -2148,7 +2200,10 @@
"Critical temperature": "no data K",
"Density of solid": "1550 kg m-3",
"Electrical resistivity": "3.4 10-8 Ω m",
- "Electronic structure": "[Ar].4s2",
+ "Electronic structure": {
+ "0": "[Ar].4s2",
+ "2": "[Ne].3s2.3p6"
+ },
"ICSD oxidation states": [
2
],
@@ -2274,7 +2329,10 @@
"Critical temperature": "no data K",
"Density of solid": "8650 kg m-3",
"Electrical resistivity": "7 10-8 Ω m",
- "Electronic structure": "[Kr].4d10.5s2",
+ "Electronic structure": {
+ "0": "[Kr].4d10.5s2",
+ "2": "[Kr].4d10"
+ },
"ICSD oxidation states": [
2
],
@@ -2430,7 +2488,11 @@
"Critical temperature": "no data K",
"Density of solid": "6689 kg m-3",
"Electrical resistivity": "74 10-8 Ω m",
- "Electronic structure": "[Xe].4f1.5d1.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f1.5d1.6s2",
+ "3": "[Xe].4f1",
+ "4": "[Cd].5p6"
+ },
"ICSD oxidation states": [
3,
4
@@ -2609,7 +2671,10 @@
"Critical temperature": "no data K",
"Density of solid": "15100 kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].5f10.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f10.7s2",
+ "3": "[Rn].5f9"
+ },
"Ionic radii": {
"3": 1.09,
"4": 0.961
@@ -2792,7 +2857,14 @@
"Critical temperature": "417 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "> 101010-8 Ω m",
- "Electronic structure": "[Ne].3s2.3p5",
+ "Electronic structure": {
+ "0": "[Ne].3s2.3p5",
+ "-1": "[Ne].3s2.3p6",
+ "1": "[Ne].3s2.3p4",
+ "3": "[Ne].3s2.3p2",
+ "5": "[Ne].3s2",
+ "7": "1s2.2s2.2p6"
+ },
"ICSD oxidation states": [
-1
],
@@ -2905,7 +2977,10 @@
"Critical temperature": "no data K",
"Density of solid": "13510 kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].5f7.6d1.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f7.6d1.7s2",
+ "3": "[Rn].5f7"
+ },
"Ionic radii": {
"3": 1.11,
"4": 0.99
@@ -3084,7 +3159,11 @@
"Critical temperature": "no data K",
"Density of solid": "8900 kg m-3",
"Electrical resistivity": "6 10-8 Ω m",
- "Electronic structure": "[Ar].3d7.4s2",
+ "Electronic structure": {
+ "0": "[Ar].3d7.4s2",
+ "2": "[Ar].3d7",
+ "3": "[Ar].3d6"
+ },
"ICSD oxidation states": [
1,
2,
@@ -3251,7 +3330,12 @@
"Critical temperature": "no data K",
"Density of solid": "7140 kg m-3",
"Electrical resistivity": "12.7 10-8 Ω m",
- "Electronic structure": "[Ar].3d5.4s1",
+ "Electronic structure": {
+ "0": "[Ar].3d5.4s1",
+ "2": "[Ar].3d4",
+ "3": "[Ar].3d3",
+ "6": "[Ne].3s2.3p6"
+ },
"ICSD oxidation states": [
2,
3,
@@ -3433,7 +3517,10 @@
"Critical temperature": "1938 K",
"Density of solid": "1879 kg m-3",
"Electrical resistivity": "21 10-8 Ω m",
- "Electronic structure": "[Xe].6s1",
+ "Electronic structure": {
+ "0": "[Xe].6s1",
+ "1": "[Kr].4d10.5s2.5p6"
+ },
"ICSD oxidation states": [
1
],
@@ -3587,7 +3674,12 @@
"Critical temperature": "no data K",
"Density of solid": "8920 kg m-3",
"Electrical resistivity": "1.72 10-8 Ω m",
- "Electronic structure": "[Ar].3d10.4s1",
+ "Electronic structure": {
+ "0": "[Ar].3d10.4s1",
+ "1": "[Ar].3d10",
+ "2": "[Ar].3d9",
+ "3": "[Ar].3d8"
+ },
"ICSD oxidation states": [
1,
2,
@@ -3748,7 +3840,10 @@
"Critical temperature": "no data K",
"Density of solid": "8551 kg m-3",
"Electrical resistivity": "92.6 10-8 Ω m",
- "Electronic structure": "[Xe].4f10.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f10.6s2",
+ "3": "[Xe].4f9"
+ },
"ICSD oxidation states": [
3
],
@@ -3929,7 +4024,10 @@
"Critical temperature": "no data K",
"Density of solid": "9066 kg m-3",
"Electrical resistivity": "86.0 10-8 Ω m",
- "Electronic structure": "[Xe].4f12.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f12.6s2",
+ "3": "[Xe].4f11"
+ },
"ICSD oxidation states": [
3
],
@@ -4076,7 +4174,10 @@
"Critical temperature": "no data K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].5f11.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f11.7s2",
+ "3": "[Rn].5f10"
+ },
"Liquid range": "no data K",
"Melting point": "1133 K",
"Mendeleev no": 38,
@@ -4236,7 +4337,11 @@
"Critical temperature": "no data K",
"Density of solid": "5244 kg m-3",
"Electrical resistivity": "90 10-8 Ω m",
- "Electronic structure": "[Xe].4f7.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f7.6s2",
+ "2": "[Xe].4f7",
+ "3": "[Xe].4f6"
+ },
"ICSD oxidation states": [
2,
3
@@ -4417,7 +4522,10 @@
"Critical temperature": "144 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[He].2s2.2p5",
+ "Electronic structure": {
+ "0": "[He].2s2.2p5",
+ "-1": "[He].2s2.2p6"
+ },
"ICSD oxidation states": [
-1
],
@@ -4526,7 +4634,11 @@
"Critical temperature": "no data K",
"Density of solid": "7874 kg m-3",
"Electrical resistivity": "10 10-8 Ω m",
- "Electronic structure": "[Ar].3d6.4s2",
+ "Electronic structure": {
+ "0": "[Ar].3d6.4s2",
+ "2": "[Ar].3d6",
+ "3": "[Ar].3d5"
+ },
"ICSD oxidation states": [
2,
3
@@ -4703,7 +4815,10 @@
"Critical temperature": "no data K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].5f12.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f12.7s2",
+ "3": "[Rn].5f11"
+ },
"Liquid range": "no data K",
"Melting point": "about 1800 K",
"Mendeleev no": 37,
@@ -4866,7 +4981,10 @@
"Critical temperature": "no data K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].7s1",
+ "Electronic structure": {
+ "0": "[Rn].7s1",
+ "1": "[Hg].6p6"
+ },
"Ionic radii": {
"1": 1.94
},
@@ -5020,7 +5138,10 @@
"Critical temperature": "no data K",
"Density of solid": "5904 kg m-3",
"Electrical resistivity": "about 14 10-8 Ω m",
- "Electronic structure": "[Ar].3d10.4s2.4p1",
+ "Electronic structure": {
+ "0": "[Ar].3d10.4s2.4p1",
+ "3": "[Ar].3d10"
+ },
"ICSD oxidation states": [
2,
3
@@ -5142,7 +5263,10 @@
"Critical temperature": "no data K",
"Density of solid": "7901 kg m-3",
"Electrical resistivity": "131 10-8 Ω m",
- "Electronic structure": "[Xe].4f7.5d1.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f7.5d1.6s2",
+ "3": "[Xe].4f7"
+ },
"ICSD oxidation states": [
3
],
@@ -5298,7 +5422,12 @@
"Critical temperature": "no data K",
"Density of solid": "5323 kg m-3",
"Electrical resistivity": "about 50000 10-8 Ω m",
- "Electronic structure": "[Ar].3d10.4s2.4p2",
+ "Electronic structure": {
+ "0": "[Ar].3d10.4s2.4p2",
+ "-4": "[Ar].3d10.4s2.4p6",
+ "2": "[Ar].3d10.4s2",
+ "4": "[Ar].3d10"
+ },
"ICSD oxidation states": [
2,
3,
@@ -5416,7 +5545,11 @@
"Critical temperature": "33 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "1s1",
+ "Electronic structure": {
+ "0": "1s1",
+ "-1": "1s2",
+ "1": null
+ },
"ICSD oxidation states": [
1,
-1
@@ -5486,7 +5619,9 @@
"Critical temperature": "5.19 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "1s2",
+ "Electronic structure": {
+ "0": "1s2"
+ },
"Liquid range": "3.27 K",
"Max oxidation state": 0,
"Melting point": "0.95 K",
@@ -5546,7 +5681,10 @@
"Critical temperature": "no data K",
"Density of solid": "13310 kg m-3",
"Electrical resistivity": "34 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d2.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d2.6s2",
+ "4": "[Xe].4f14"
+ },
"ICSD oxidation states": [
4
],
@@ -5715,7 +5853,11 @@
"Critical temperature": "1750 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "96 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d10.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d10.6s2",
+ "1": "[Xe].4f14.5d10.6s1",
+ "2": "[Xe].4f14.5d10"
+ },
"ICSD oxidation states": [
1,
2
@@ -5909,7 +6051,10 @@
"Critical temperature": "no data K",
"Density of solid": "8795 kg m-3",
"Electrical resistivity": "81.4 10-8 Ω m",
- "Electronic structure": "[Xe].4f11.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f11.6s2",
+ "3": "[Xe].4f10"
+ },
"ICSD oxidation states": [
3
],
@@ -6071,7 +6216,14 @@
"Critical temperature": "819 K",
"Density of solid": "4940 kg m-3",
"Electrical resistivity": "> 101510-8 Ω m",
- "Electronic structure": "[Kr].4d10.5s2.5p5",
+ "Electronic structure": {
+ "0": "[Kr].4d10.5s2.5p5",
+ "-1": "[Kr].4d10.5s2.5p6",
+ "1": "[Kr].4d10.5s2.5p4",
+ "3": "[Kr].4d10.5s2.5p2",
+ "5": "[Kr].4d10.5s2",
+ "7": "[Kr].4d10"
+ },
"ICSD oxidation states": [
5,
-1
@@ -6236,7 +6388,10 @@
"Critical temperature": "no data K",
"Density of solid": "7310 kg m-3",
"Electrical resistivity": "8 10-8 Ω m",
- "Electronic structure": "[Kr].4d10.5s2.5p1",
+ "Electronic structure": {
+ "0": "[Kr].4d10.5s2.5p1",
+ "3": "[Kr].4d10"
+ },
"ICSD oxidation states": [
1,
2,
@@ -6382,7 +6537,11 @@
"Critical temperature": "no data K",
"Density of solid": "22650 kg m-3",
"Electrical resistivity": "4.7 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d7.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d7.6s2",
+ "3": "[Xe].4f14.5d6",
+ "4": "[Xe].4f14.5d5"
+ },
"ICSD oxidation states": [
3,
4,
@@ -6554,7 +6713,10 @@
"Critical temperature": "2223 K",
"Density of solid": "856 kg m-3",
"Electrical resistivity": "7.5 10-8 Ω m",
- "Electronic structure": "[Ar].4s1",
+ "Electronic structure": {
+ "0": "[Ar].4s1",
+ "1": "[Ne].3s2.3p6"
+ },
"ICSD oxidation states": [
1
],
@@ -6682,7 +6844,9 @@
"Critical temperature": "209.4 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Ar].3d10.4s2.4p6",
+ "Electronic structure": {
+ "0": "[Ar].3d10.4s2.4p6"
+ },
"Liquid range": "4.14 K",
"Max oxidation state": 0,
"Melting point": "115.79 K",
@@ -6776,7 +6940,10 @@
"Critical temperature": "no data K",
"Density of solid": "6146 kg m-3",
"Electrical resistivity": "61.5 10-8 Ω m",
- "Electronic structure": "[Xe].5d1.6s2",
+ "Electronic structure": {
+ "0": "[Xe].5d1.6s2",
+ "3": "[Cd].5p6"
+ },
"ICSD oxidation states": [
2,
3
@@ -6932,7 +7099,10 @@
"Critical temperature": "3223 K",
"Density of solid": "535 kg m-3",
"Electrical resistivity": "9.5 10-8 Ω m",
- "Electronic structure": "[He].2s1",
+ "Electronic structure": {
+ "0": "[He].2s1",
+ "1": "1s2"
+ },
"ICSD oxidation states": [
1
],
@@ -7012,7 +7182,10 @@
"Critical temperature": "no data K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].5f14.7s2.7p1 (tentative)",
+ "Electronic structure": {
+ "0": "[Rn].5f14.7s2.7p1",
+ "3": "[Rn].5f14"
+ },
"Liquid range": "no data K",
"Melting point": "about 1900 K",
"Mendeleev no": 34,
@@ -7175,7 +7348,10 @@
"Critical temperature": "no data K",
"Density of solid": "9841 kg m-3",
"Electrical resistivity": "58 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d1.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d1.6s2",
+ "3": "[Xe].4f14"
+ },
"ICSD oxidation states": [
3
],
@@ -7319,7 +7495,10 @@
"Critical temperature": "no data K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].5f13.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f13.7s2",
+ "3": "[Rn].5f12"
+ },
"Liquid range": "no data K",
"Melting point": "about 1100 K",
"Mendeleev no": 36,
@@ -7471,7 +7650,10 @@
"Critical temperature": "no data K",
"Density of solid": "1738 kg m-3",
"Electrical resistivity": "4.4 10-8 Ω m",
- "Electronic structure": "[Ne].3s2",
+ "Electronic structure": {
+ "0": "[Ne].3s2",
+ "2": "[He].2s2.2p6"
+ },
"ICSD oxidation states": [
2
],
@@ -7576,7 +7758,13 @@
"Critical temperature": "no data K",
"Density of solid": "7470 kg m-3",
"Electrical resistivity": "144 10-8 Ω m",
- "Electronic structure": "[Ar].3d5.4s2",
+ "Electronic structure": {
+ "0": "[Ar].3d5.4s2",
+ "2": "[Ar].3d5",
+ "3": "[Ar].3d4",
+ "4": "[Ar].3d3",
+ "7": "[Ne].3s2.3p6"
+ },
"ICSD oxidation states": [
2,
3,
@@ -7796,7 +7984,12 @@
"Critical temperature": "no data K",
"Density of solid": "10280 kg m-3",
"Electrical resistivity": "5.5 10-8 Ω m",
- "Electronic structure": "[Kr].4d5.5s1",
+ "Electronic structure": {
+ "0": "[Kr].4d5.5s1",
+ "3": "[Kr].4d3",
+ "4": "[Kr].4d2",
+ "6": "[Ar].3d10.4s2.4p6"
+ },
"ICSD oxidation states": [
2,
3,
@@ -7967,7 +8160,12 @@
"Critical temperature": "126.2 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[He].2s2.2p3",
+ "Electronic structure": {
+ "0": "[He].2s2.2p3",
+ "-3": "[He].2s2.2p6",
+ "3": "1s2.2s2",
+ "5": "1s2"
+ },
"ICSD oxidation states": [
1,
3,
@@ -8079,7 +8277,10 @@
"Critical temperature": "2573 K",
"Density of solid": "968 kg m-3",
"Electrical resistivity": "4.9 10-8 Ω m",
- "Electronic structure": "[Ne].3s1",
+ "Electronic structure": {
+ "0": "[Ne].3s1",
+ "1": "[He].2s2.2p6"
+ },
"ICSD oxidation states": [
1
],
@@ -8202,7 +8403,10 @@
"Critical temperature": "no data K",
"Density of solid": "8570 kg m-3",
"Electrical resistivity": "15.2 10-8 Ω m",
- "Electronic structure": "[Kr].4d4.5s1",
+ "Electronic structure": {
+ "0": "[Kr].4d4.5s1",
+ "5": "[Ar].3d10.4s2.4p6"
+ },
"ICSD oxidation states": [
2,
3,
@@ -8367,7 +8571,10 @@
"Critical temperature": "no data K",
"Density of solid": "6800 kg m-3",
"Electrical resistivity": "64.3 10-8 Ω m",
- "Electronic structure": "[Xe].4f4.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f4.6s2",
+ "3": "[Xe].4f3"
+ },
"ICSD oxidation states": [
2,
3
@@ -8524,7 +8731,9 @@
"Critical temperature": "44.4 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[He].2s2.2p6",
+ "Electronic structure": {
+ "0": "[He].2s2.2p6"
+ },
"Liquid range": "2.51 K",
"Max oxidation state": 0,
"Melting point": "24.56 K",
@@ -8588,7 +8797,11 @@
"Critical temperature": "no data K",
"Density of solid": "8908 kg m-3",
"Electrical resistivity": "7.2 10-8 Ω m",
- "Electronic structure": "[Ar].3d8.4s2",
+ "Electronic structure": {
+ "0": "[Ar].3d8.4s2",
+ "2": "[Ar].3d8",
+ "3": "[Ar].3d7"
+ },
"ICSD oxidation states": [
1,
2,
@@ -8733,7 +8946,10 @@
"Critical temperature": "no data K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Rn].5f14.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f14.7s2",
+ "3": "[Rn].5f13"
+ },
"Liquid range": "no data K",
"Melting point": "about 1100 K",
"Mendeleev no": 35,
@@ -8891,7 +9107,10 @@
"Critical temperature": "no data K",
"Density of solid": "20450 kg m-3",
"Electrical resistivity": "120 10-8 Ω m",
- "Electronic structure": "[Rn].5f4.6d1.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f4.6d1.7s2",
+ "5": "[Rn].5f2"
+ },
"Ionic radii": {
"2": 1.24,
"3": 1.15,
@@ -9101,7 +9320,10 @@
"Critical temperature": "154.6 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[He].2s2.2p4",
+ "Electronic structure": {
+ "0": "[He].2s2.2p4",
+ "-2": "[He].2s2.2p6"
+ },
"ICSD oxidation states": [
-2
],
@@ -9215,7 +9437,10 @@
"Critical temperature": "no data K",
"Density of solid": "22610 kg m-3",
"Electrical resistivity": "8.1 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d6.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d6.6s2",
+ "4": "[Xe].4f14.5d4"
+ },
"Ionic radii": {
"4": 0.77,
"5": 0.715,
@@ -9408,7 +9633,12 @@
"Critical temperature": "994 K",
"Density of solid": "1823 kg m-3",
"Electrical resistivity": "about 10 10-8 Ω m",
- "Electronic structure": "[Ne].3s2.3p3",
+ "Electronic structure": {
+ "0": "[Ne].3s2.3p3",
+ "-3": "[Ne].3s2.3p6",
+ "3": "[Ne].3s2",
+ "5": "1s2.2s2.2p6"
+ },
"ICSD oxidation states": [
3,
4,
@@ -9536,7 +9766,10 @@
"Critical temperature": "no data K",
"Density of solid": "15370 kg m-3",
"Electrical resistivity": "18 10-8 Ω m",
- "Electronic structure": "[Rn].5f2.6d1.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f2.6d1.7s2",
+ "5": "[Hg].6p6"
+ },
"Ionic radii": {
"3": 1.16,
"4": 1.04,
@@ -9740,7 +9973,11 @@
"Critical temperature": "no data K",
"Density of solid": "11340 kg m-3",
"Electrical resistivity": "21 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d10.6s2.6p2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d10.6s2.6p2",
+ "2": "[Xe].4f14.5d10.6s2",
+ "4": "[Xe].4f14.5d10"
+ },
"ICSD oxidation states": [
2,
4
@@ -9966,7 +10203,11 @@
"Critical temperature": "no data K",
"Density of solid": "12023 kg m-3",
"Electrical resistivity": "10.8 10-8 Ω m",
- "Electronic structure": "[Kr].4d10",
+ "Electronic structure": {
+ "0": "[Kr].4d10",
+ "2": "[Kr].4d8",
+ "4": "[Kr].4d6"
+ },
"ICSD oxidation states": [
2,
4
@@ -10122,7 +10363,10 @@
"Critical temperature": "no data K",
"Density of solid": "7264 kg m-3",
"Electrical resistivity": "about 75 10-8 Ω m",
- "Electronic structure": "[Xe].4f5.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f5.6s2",
+ "3": "[Xe].4f4"
+ },
"Ionic radii": {
"3": 1.11
},
@@ -10271,7 +10515,12 @@
"Critical temperature": "no data K",
"Density of solid": "9196 kg m-3",
"Electrical resistivity": "40 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d10.6s2.6p4",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d10.6s2.6p4",
+ "-2": "[Xe].4f14.5d10.6s2.6p6",
+ "2": "[Xe].4f14.5d10.6s2.6p2",
+ "4": "[Xe].4f14.5d10.6s2"
+ },
"Ionic radii": {
"4": 1.08,
"6": 0.81
@@ -10445,7 +10694,10 @@
"Critical temperature": "no data K",
"Density of solid": "6640 kg m-3",
"Electrical resistivity": "70 10-8 Ω m",
- "Electronic structure": "[Xe].4f3.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f3.6s2",
+ "3": "[Xe].4f2"
+ },
"ICSD oxidation states": [
3,
4
@@ -10611,7 +10863,11 @@
"Critical temperature": "no data K",
"Density of solid": "21090 kg m-3",
"Electrical resistivity": "10.6 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d9.6s1",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d9.6s1",
+ "2": "[Xe].4f14.5d8",
+ "4": "[Xe].4f14.5d6"
+ },
"Ionic radii": {
"2": 0.94,
"4": 0.765,
@@ -10775,7 +11031,10 @@
"Critical temperature": "no data K",
"Density of solid": "19816 kg m-3",
"Electrical resistivity": "150 10-8 Ω m",
- "Electronic structure": "[Rn].5f6.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f6.7s2",
+ "4": "[Rn].5f4"
+ },
"Ionic radii": {
"3": 1.14,
"4": 1,
@@ -10981,7 +11240,10 @@
"Critical temperature": "no data K",
"Density of solid": "5000 kg m-3",
"Electrical resistivity": "100 10-8 Ω m",
- "Electronic structure": "[Rn].7s2",
+ "Electronic structure": {
+ "0": "[Rn].7s2",
+ "2": "[Hg].6p6"
+ },
"Ionic radii": {
"2": 1.62
},
@@ -11146,7 +11408,10 @@
"Critical temperature": "2093 K",
"Density of solid": "1532 kg m-3",
"Electrical resistivity": "13.3 10-8 Ω m",
- "Electronic structure": "[Kr].5s1",
+ "Electronic structure": {
+ "0": "[Kr].5s1",
+ "1": "[Ar].3d10.4s2.4p6"
+ },
"ICSD oxidation states": [
1
],
@@ -11301,7 +11566,10 @@
"Critical temperature": "no data K",
"Density of solid": "21020 kg m-3",
"Electrical resistivity": "18 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d5.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d5.6s2",
+ "4": "[Xe].4f14.5d3"
+ },
"ICSD oxidation states": [
3,
4,
@@ -11493,7 +11761,10 @@
"Critical temperature": "no data K",
"Density of solid": "12450 kg m-3",
"Electrical resistivity": "4.3 10-8 Ω m",
- "Electronic structure": "[Kr].4d8.5s1",
+ "Electronic structure": {
+ "0": "[Kr].4d8.5s1",
+ "3": "[Kr].4d6"
+ },
"ICSD oxidation states": [
3,
4
@@ -11637,7 +11908,9 @@
"Critical temperature": "377 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d10.6s2.6p6",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d10.6s2.6p6"
+ },
"Liquid range": "9.3 K",
"Max oxidation state": 0,
"Melting point": "202 K",
@@ -11779,7 +12052,11 @@
"Critical temperature": "no data K",
"Density of solid": "12370 kg m-3",
"Electrical resistivity": "7.1 10-8 Ω m",
- "Electronic structure": "[Kr].4d7.5s1",
+ "Electronic structure": {
+ "0": "[Kr].4d7.5s1",
+ "3": "[Kr].4d5",
+ "4": "[Kr].4d4"
+ },
"ICSD oxidation states": [
2,
3,
@@ -11941,7 +12218,13 @@
"Critical temperature": "1314 K",
"Density of solid": "1960 kg m-3",
"Electrical resistivity": "> 102310-8 Ω m",
- "Electronic structure": "[Ne].3s2.3p4",
+ "Electronic structure": {
+ "0": "[Ne].3s2.3p4",
+ "-2": "[Ne].3s2.3p6",
+ "2": "[Ne].3s2.3p2",
+ "4": "[Ne].3s2",
+ "6": "1s2.2s2.2p6"
+ },
"ICSD oxidation states": [
-1,
2,
@@ -12071,7 +12354,12 @@
"Critical temperature": "no data K",
"Density of solid": "6697 kg m-3",
"Electrical resistivity": "40 10-8 Ω m",
- "Electronic structure": "[Kr].4d10.5s2.5p3",
+ "Electronic structure": {
+ "0": "[Kr].4d10.5s2.5p3",
+ "-3": "[Kr].4d10.5s2.5p6",
+ "3": "[Kr].4d10.5s2",
+ "5": "[Kr].4d10"
+ },
"ICSD oxidation states": [
-2,
3,
@@ -12222,7 +12510,10 @@
"Critical temperature": "no data K",
"Density of solid": "2985 kg m-3",
"Electrical resistivity": "about 55 10-8 Ω m",
- "Electronic structure": "[Ar].3d1.4s2",
+ "Electronic structure": {
+ "0": "[Ar].3d1.4s2",
+ "3": "[Ne].3s2.3p6"
+ },
"ICSD oxidation states": [
2,
3
@@ -12328,7 +12619,13 @@
"Critical temperature": "1766 K",
"Density of solid": "4819 kg m-3",
"Electrical resistivity": "high 10-8 Ω m",
- "Electronic structure": "[Ar].3d10.4s2.4p4",
+ "Electronic structure": {
+ "0": "[Ar].3d10.4s2.4p4",
+ "-2": "[Ar].3d10.4s2.4p6",
+ "2": "[Ar].3d10.4s2.4p2",
+ "4": "[Ar].3d10.4s2",
+ "6": "[Ar].3d10"
+ },
"ICSD oxidation states": [
-1,
4,
@@ -12460,7 +12757,11 @@
"Critical temperature": "no data K",
"Density of solid": "2330 kg m-3",
"Electrical resistivity": "about 100000 10-8 Ω m",
- "Electronic structure": "[Ne].3s2.3p2",
+ "Electronic structure": {
+ "0": "[Ne].3s2.3p2",
+ "-4": "[Ne].3s2.3p6",
+ "4": "1s2.2s2.2p6"
+ },
"ICSD oxidation states": [
-4,
4
@@ -12563,7 +12864,10 @@
"Critical temperature": "no data K",
"Density of solid": "7353 kg m-3",
"Electrical resistivity": "94 10-8 Ω m",
- "Electronic structure": "[Xe].4f6.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f6.6s2",
+ "3": "[Xe].4f5"
+ },
"ICSD oxidation states": [
2,
3
@@ -12747,7 +13051,12 @@
"Critical temperature": "no data K",
"Density of solid": "7310 kg m-3",
"Electrical resistivity": "11.5 10-8 Ω m",
- "Electronic structure": "[Kr].4d10.5s2.5p2",
+ "Electronic structure": {
+ "0": "[Kr].4d10.5s2.5p2",
+ "-4": "[Kr].4d10.5s2.5p6",
+ "2": "[Kr].4d10.5s2",
+ "4": "[Kr].4d10"
+ },
"ICSD oxidation states": [
2,
3,
@@ -12899,7 +13208,10 @@
"Critical temperature": "no data K",
"Density of solid": "2630 kg m-3",
"Electrical resistivity": "13.5 10-8 Ω m",
- "Electronic structure": "[Kr].5s2",
+ "Electronic structure": {
+ "0": "[Kr].5s2",
+ "2": "[Ar].3d10.4s2.4p6"
+ },
"ICSD oxidation states": [
2
],
@@ -13046,7 +13358,10 @@
"Critical temperature": "no data K",
"Density of solid": "16650 kg m-3",
"Electrical resistivity": "13.5 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d3.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d3.6s2",
+ "5": "[Xe].4f14"
+ },
"ICSD oxidation states": [
3,
4,
@@ -13230,7 +13545,10 @@
"Critical temperature": "no data K",
"Density of solid": "8219 kg m-3",
"Electrical resistivity": "115 10-8 Ω m",
- "Electronic structure": "[Xe].4f9.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f9.6s2",
+ "3": "[Xe].4f8"
+ },
"ICSD oxidation states": [
3,
4
@@ -13404,7 +13722,11 @@
"Critical temperature": "no data K",
"Density of solid": "11500 kg m-3",
"Electrical resistivity": "about 22 10-8 Ω m",
- "Electronic structure": "[Kr].4d5.5s2",
+ "Electronic structure": {
+ "0": "[Kr].4d5.5s2",
+ "4": "[Kr].4d3",
+ "7": "[Ar].3d10.4s2.4p6"
+ },
"Ionic radii": {
"4": 0.785,
"5": 0.74,
@@ -13552,7 +13874,13 @@
"Critical temperature": "no data K",
"Density of solid": "6240 kg m-3",
"Electrical resistivity": "about 10000 10-8 Ω m",
- "Electronic structure": "[Kr].4d10.5s2.5p4",
+ "Electronic structure": {
+ "0": "[Kr].4d10.5s2.5p4",
+ "-2": "[Kr].4d10.5s2.5p6",
+ "2": "[Kr].4d10.5s2.5p2",
+ "4": "[Kr].4d10.5s2",
+ "6": "[Kr].4d10"
+ },
"ICSD oxidation states": [
-2,
4,
@@ -13726,7 +14054,10 @@
"Critical temperature": "no data K",
"Density of solid": "11724 kg m-3",
"Electrical resistivity": "15 10-8 Ω m",
- "Electronic structure": "[Rn].6d2.7s2",
+ "Electronic structure": {
+ "0": "[Rn].6d2.7s2",
+ "4": "[Hg].6p6"
+ },
"ICSD oxidation states": [
4
],
@@ -13917,7 +14248,10 @@
"Critical temperature": "no data K",
"Density of solid": "4507 kg m-3",
"Electrical resistivity": "about 40 10-8 Ω m",
- "Electronic structure": "[Ar].3d2.4s2",
+ "Electronic structure": {
+ "0": "[Ar].3d2.4s2",
+ "4": "[Ne].3s2.3p6"
+ },
"ICSD oxidation states": [
2,
3,
@@ -14062,7 +14396,11 @@
"Critical temperature": "no data K",
"Density of solid": "11850 kg m-3",
"Electrical resistivity": "15 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d10.6s2.6p1",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d10.6s2.6p1",
+ "1": "[Xe].4f14.5d10.6s2",
+ "3": "[Xe].4f14.5d10"
+ },
"ICSD oxidation states": [
1,
3
@@ -14253,7 +14591,10 @@
"Critical temperature": "no data K",
"Density of solid": "9321 kg m-3",
"Electrical resistivity": "67.6 10-8 Ω m",
- "Electronic structure": "[Xe].4f13.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f13.6s2",
+ "3": "[Xe].4f12"
+ },
"ICSD oxidation states": [
3
],
@@ -14430,7 +14771,10 @@
"Critical temperature": "no data K",
"Density of solid": "19050 kg m-3",
"Electrical resistivity": "28 10-8 Ω m",
- "Electronic structure": "[Rn].5f3.6d1.7s2",
+ "Electronic structure": {
+ "0": "[Rn].5f3.6d1.7s2",
+ "6": "[Hg].6p6"
+ },
"ICSD oxidation states": [
3,
4,
@@ -14678,7 +15022,13 @@
"Critical temperature": "no data K",
"Density of solid": "6110 kg m-3",
"Electrical resistivity": "20 10-8 Ω m",
- "Electronic structure": "[Ar].3d3.4s2",
+ "Electronic structure": {
+ "0": "[Ar].3d3.4s2",
+ "2": "[Ar].3d3",
+ "3": "[Ar].3d2",
+ "4": "[Ar].3d1",
+ "5": "[Ne].3s2.3p6"
+ },
"ICSD oxidation states": [
2,
3,
@@ -14841,7 +15191,11 @@
"Critical temperature": "no data K",
"Density of solid": "19250 kg m-3",
"Electrical resistivity": "5.4 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.5d4.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.5d4.6s2",
+ "4": "[Xe].4f14.5d2",
+ "6": "[Xe].4f14"
+ },
"ICSD oxidation states": [
2,
3,
@@ -15026,7 +15380,9 @@
"Critical temperature": "289.7 K",
"Density of solid": "no data kg m-3",
"Electrical resistivity": "no data 10-8 Ω m",
- "Electronic structure": "[Kr].4d10.5s2.5p6",
+ "Electronic structure": {
+ "0": "[Kr].4d10.5s2.5p6"
+ },
"Ionic radii": {
"8": 0.62
},
@@ -15154,7 +15510,10 @@
"Critical temperature": "no data K",
"Density of solid": "4472 kg m-3",
"Electrical resistivity": "about 60 10-8 Ω m",
- "Electronic structure": "[Kr].4d1.5s2",
+ "Electronic structure": {
+ "0": "[Kr].4d1.5s2",
+ "3": "[Ar].3d10.4s2.4p6"
+ },
"ICSD oxidation states": [
3
],
@@ -15288,7 +15647,10 @@
"Critical temperature": "no data K",
"Density of solid": "6570 kg m-3",
"Electrical resistivity": "25.0 10-8 Ω m",
- "Electronic structure": "[Xe].4f14.6s2",
+ "Electronic structure": {
+ "0": "[Xe].4f14.6s2",
+ "3": "[Xe].4f13"
+ },
"ICSD oxidation states": [
2,
3
@@ -15468,7 +15830,10 @@
"Critical temperature": "no data K",
"Density of solid": "7140 kg m-3",
"Electrical resistivity": "6.0 10-8 Ω m",
- "Electronic structure": "[Ar].3d10.4s2",
+ "Electronic structure": {
+ "0": "[Ar].3d10.4s2",
+ "2": "[Ar].3d10"
+ },
"ICSD oxidation states": [
2
],
@@ -15592,7 +15957,10 @@
"Critical temperature": "no data K",
"Density of solid": "6511 kg m-3",
"Electrical resistivity": "43.3 10-8 Ω m",
- "Electronic structure": "[Kr].4d2.5s2",
+ "Electronic structure": {
+ "0": "[Kr].4d2.5s2",
+ "4": "[Ar].3d10.4s2.4p6"
+ },
"ICSD oxidation states": [
2,
3,
diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py
index d1be4dd4795..ddc31e6bb1e 100644
--- a/src/pymatgen/core/periodic_table.py
+++ b/src/pymatgen/core/periodic_table.py
@@ -324,10 +324,19 @@ def electron_affinity(self) -> float:
@property
def electronic_structure(self) -> str:
- """Electronic structure as string, with only valence electrons.
- e.g. The electronic structure for Fe is represented as '[Ar].3d6.4s2'.
+ """Electronic structure as string, with only valence electrons. The
+ electrons are listed in order of increasing prinicpal quantum number
+ (orbital number), irrespective of the actual energy level,
+ e.g., The electronic structure for Fe is represented as '[Ar].3d6.4s2'
+ even though the 3d electrons are higher in energy than the 4s.
+
+ References:
+ Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
+ Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024,
+ June 3]. National Institute of Standards and Technology, Gaithersburg,
+ MD. DOI: https://doi.org/10.18434/T4W30F
"""
- return re.sub("", "", self._data["Electronic structure"])
+ return re.sub("", "", self._data["Electronic structure"]["0"])
@property
def average_ionic_radius(self) -> FloatWithUnit:
@@ -412,10 +421,18 @@ def icsd_oxidation_states(self) -> tuple[int, ...]:
@property
def full_electronic_structure(self) -> list[tuple[int, str, int]]:
- """Full electronic structure as tuple.
- e.g. The electronic structure for Fe is represented as:
+ """Full electronic structure as list of tuples, in order of increasing
+ principal (n) and angular momentum (l) quantum numbers.
+
+ For example, the electronic structure for Fe is represented as:
[(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6),
(3, "d", 6), (4, "s", 2)].
+
+ References:
+ Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
+ Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024,
+ June 3]. National Institute of Standards and Technology, Gaithersburg,
+ MD. DOI: https://doi.org/10.18434/T4W30F
"""
e_str = self.electronic_structure
@@ -433,7 +450,8 @@ def parse_orbital(orb_str):
@property
def valence(self) -> tuple[int | np.nan, int]:
"""Valence subshell angular moment (L) and number of valence e- (v_e),
- obtained from full electron config.
+ obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d,
+ and f orbitals, respectively.
"""
if self.group == 18:
return np.nan, 0 # The number of valence of noble gas is 0
@@ -1076,21 +1094,79 @@ def spin(self) -> float | None:
return self._spin
@property
- def full_electronic_structure(self) -> list[tuple[int, str, int]]:
- """Full electronic structure as tuple. Not implemented for Species as of now."""
- raise NotImplementedError
+ def electronic_structure(self) -> str:
+ """Electronic structure as string, with only valence electrons. The
+ electrons are listed in order of increasing prinicpal quantum number
+ (orbital number), irrespective of the actual energy level,
+ e.g., The electronic structure for Fe is represented as '[Ar].3d6.4s2'
+ even though the 3d electrons are higher in energy than the 4s.
+
+ References:
+ Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
+ Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024,
+ June 3]. National Institute of Standards and Technology, Gaithersburg,
+ MD. DOI: https://doi.org/10.18434/T4W30F
+ """
+ if self._data["Electronic structure"].get(str(self._oxi_state)) is not None:
+ return re.sub("", "", self._data["Electronic structure"][str(self._oxi_state)])
+ raise ValueError(f"No electronic structure data for oxidation state {self.oxi_state}")
+
+ # NOTE - copied exactly from Element. Refactoring / inheritance may improve
+ # robustness
@property
- def electronic_structure(self) -> list[tuple[int, str, int]]:
- """Electronic structure as tuple. Not implemented for Species as of now."""
- raise NotImplementedError
+ def full_electronic_structure(self) -> list[tuple[int, str, int]]:
+ """Full electronic structure as list of tuples, in order of increasing
+ principal (n) and angular momentum (l) quantum numbers.
+
+ For example, the electronic structure for Fe+2 is represented as:
+ [(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6),
+ (3, "d", 6)].
+
+ References:
+ Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
+ Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024,
+ June 3]. National Institute of Standards and Technology, Gaithersburg,
+ MD. DOI: https://doi.org/10.18434/T4W30F
+ """
+ e_str = self.electronic_structure
+
+ def parse_orbital(orb_str):
+ if match := re.match(r"(\d+)([spdfg]+)(\d+)", orb_str):
+ return int(match[1]), match[2], int(match[3])
+ return orb_str
+
+ data = [parse_orbital(s) for s in e_str.split(".")]
+ if data[0][0] == "[":
+ sym = data[0].replace("[", "").replace("]", "")
+ data = list(Element(sym).full_electronic_structure) + data[1:]
+ return data
+ # NOTE - copied exactly from Element. Refactoring / inheritance may improve
+ # robustness
@property
def valence(self) -> tuple[int | np.nan, int]:
"""Valence subshell angular moment (L) and number of valence e- (v_e),
- obtained from full electron config. Not implemented for Species as of now.
+ obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d,
+ and f orbitals, respectively.
"""
- raise NotImplementedError
+ if self.group == 18:
+ return np.nan, 0 # The number of valence of noble gas is 0
+
+ L_symbols = "SPDFGHIKLMNOQRTUVWXYZ"
+ valence: list[tuple[int, int]] = []
+ full_electron_config = self.full_electronic_structure
+ last_orbital = full_electron_config[-1]
+ for n, l_symbol, ne in full_electron_config:
+ idx = L_symbols.lower().index(l_symbol)
+ if ne < (2 * idx + 1) * 2 or (
+ (n, l_symbol, ne) == last_orbital and ne == (2 * idx + 1) * 2 and len(valence) == 0
+ ): # check for full last shell (e.g. column 2)
+ valence.append((idx, ne))
+ if len(valence) > 1:
+ raise ValueError(f"{self} has ambiguous valence")
+
+ return valence[0]
@property
def ionic_radius(self) -> float | None:
diff --git a/tests/core/test_periodic_table.py b/tests/core/test_periodic_table.py
index a0ffe06fead..f92335d5266 100644
--- a/tests/core/test_periodic_table.py
+++ b/tests/core/test_periodic_table.py
@@ -600,13 +600,55 @@ def test_sort(self):
)
assert sp.spin == 5
- def test_not_implemented(self):
- with pytest.raises(NotImplementedError):
- _ = Species("Fe", 2).full_electronic_structure
- with pytest.raises(NotImplementedError):
- _ = Species("Fe", 2).electronic_structure
- with pytest.raises(NotImplementedError):
- _ = Species("Fe", 2).valence
+ def test_species_electronic_structure(self):
+ assert Species("Fe", 0).electronic_structure == "[Ar].3d6.4s2"
+ assert Species("Fe", 0).full_electronic_structure == [
+ (1, "s", 2),
+ (2, "s", 2),
+ (2, "p", 6),
+ (3, "s", 2),
+ (3, "p", 6),
+ (3, "d", 6),
+ (4, "s", 2),
+ ]
+ assert Species("Fe", 0).valence == (2, 6)
+
+ assert Species("Fe", 2).electronic_structure == "[Ar].3d6"
+ assert Species("Fe", 2).full_electronic_structure == [
+ (1, "s", 2),
+ (2, "s", 2),
+ (2, "p", 6),
+ (3, "s", 2),
+ (3, "p", 6),
+ (3, "d", 6),
+ ]
+ assert Species("Fe", 2).valence == (2, 6)
+
+ assert Species("Fe", 3).electronic_structure == "[Ar].3d5"
+ assert Species("Fe", 3).full_electronic_structure == [
+ (1, "s", 2),
+ (2, "s", 2),
+ (2, "p", 6),
+ (3, "s", 2),
+ (3, "p", 6),
+ (3, "d", 5),
+ ]
+ assert Species("Fe", 3).valence == (2, 5)
+
+ assert Species("Li", 1).electronic_structure == "1s2"
+ # alkali metals, all p
+ for el in ["Na", "K", "Rb", "Cs"]:
+ assert Species(el, 1).electronic_structure.split(".")[-1][1::] == "p6", f"Failure for {el} +1"
+ for el in ["Ca", "Mg", "Ba", "Sr"]:
+ assert Species(el, 2).electronic_structure.split(".")[-1][1::] == "p6", f"Failure for {el} +2"
+
+ for el in Element:
+ for ox in el.common_oxidation_states:
+ if str(el) == "H" and ox == 1:
+ continue
+ n_electron_el = sum([orb[-1] for orb in el.full_electronic_structure])
+ n_electron_sp = sum([orb[-1] for orb in Species(el, ox).full_electronic_structure])
+ assert n_electron_el - n_electron_sp == ox, print(f"Failure for {el} {ox}")
def test_get_el_sp():