Found 94 rows out of 94, showing rows 1-25

Unique ID age Formula Energy [eV] pbc Unit cell volume [Å3] charge mass Cubic perovskite labeled as A-combination Cubic perovskite labeled as B-combination Sequence of A and B layers GLLBSC Gamma-gap
1 BaSnO3 -33.984 68.921 BaSnO3 BaTaO2N A 3.632
2 BaNTaO2 -43.849 68.921 BaSnO3 BaTaO2N B 1.840
3 N2Sn2Ta2Ba4O10 -155.976 275.684 BaSnO3 BaTaO2N AABB 1.726
4 NSnTaBa2O5 -78.010 137.842 BaSnO3 BaTaO2N AB 2.259
5 SnN2Ta2Ba3O7 -121.859 206.763 BaSnO3 BaTaO2N ABB 2.103
6 SnN3Ta3Ba4O9 -165.710 275.684 BaSnO3 BaTaO2N ABBB 2.037
7 NTaSn2Ba3O8 -112.124 206.763 BaSnO3 BaTaO2N AAB 1.572
8 NTaSn3Ba4O11 -146.235 275.684 BaSnO3 BaTaO2N AAAB 1.414
9 N5Sn5Ta5Ba10O25 -389.874 689.210 BaSnO3 BaTaO2N AAAAABBBBB 1.337
10 N6Sn6Ta6Ba12O30 827.052 BaSnO3 BaTaO2N AAAAAABBBBBB 1.261
11 Sn4N5Ta5Ba9O22 -355.758 620.289 BaSnO3 BaTaO2N AAAABBBBB 1.435
12 Sn5N6Ta6Ba11O27 -433.723 758.131 BaSnO3 BaTaO2N AAAAABBBBBB 1.332
13 Sn4N6Ta6Ba10O24 -399.608 689.210 BaSnO3 BaTaO2N AAAABBBBBB 1.430
14 Sn3N6Ta6Ba9O21 -365.492 620.289 BaSnO3 BaTaO2N AAABBBBBB 1.609
15 N4Ta4Sn5Ba9O23 -346.024 620.289 BaSnO3 BaTaO2N AAAAABBBB 1.344
16 N5Ta5Sn6Ba11O28 -423.989 758.131 BaSnO3 BaTaO2N AAAAAABBBBB 1.279
17 N4Ta4Sn6Ba10O26 -380.139 689.210 BaSnO3 BaTaO2N AAAAAABBBB 1.285
18 N3Ta3Sn6Ba9O24 -336.288 620.289 BaSnO3 BaTaO2N AAAAAABBB 1.297
19 N3Sn3Ta3Ba6O15 -233.942 413.526 BaSnO3 BaTaO2N AAABBB 1.636
20 N4Sn4Ta4Ba8O20 -311.908 551.368 BaSnO3 BaTaO2N AAAABBBB 1.444
21 Sn2N3Ta3Ba5O12 -199.827 344.605 BaSnO3 BaTaO2N AABBB 1.761
22 Sn3N4Ta4Ba7O17 -277.793 482.447 BaSnO3 BaTaO2N AAABBBB 1.625
23 Sn2N4Ta4Ba6O14 -243.676 413.526 BaSnO3 BaTaO2N AABBBB 1.763
24 Sn3N5Ta5Ba8O19 -321.642 551.368 BaSnO3 BaTaO2N AAABBBBB 1.616
25 SnN4Ta4Ba5O11 -209.559 344.605 BaSnO3 BaTaO2N ABBBB 2.002
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License