Formula | N5Sn5Ta5Ba10O25 |
Reduced formula | NSnTaBa2O5 |
Stoichiometry | ABCD2E5 |
Number of species | 5 |
Number of atoms | 50 |
Unique ID | 9 |
Unit cell volume [Å3] | 689.210 |
Direct bandgap GLLB-SC [eV] | 1.337 |
Indirect bandgap GLLB-SC [eV] | 1.337 |
Derivative discontinuity GLLB-SC [eV] | 0.557 |
Cubic perovskite labeled as A-combination | BaSnO3 |
Cubic perovskite labeled as B-combination | BaTaO2N |
Sequence of A and B layers | AAAAABBBBB |
GLLBSC Gamma-gap | 1.337 |
Energy [eV] | -389.874 |