Formula BaNTaO2
Reduced formula BaNTaO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 8
Unit cell volume [Å3] 72.484
Name of the structure BaTaO2N
Perovskite phase cubic
Direct bandgap GLLB-SC [eV] 1.704
Indirect bandgap GLLB-SC [eV] 1.704
Derivative discontinuity GLLB-SC [eV] 0.325
Calculated efficiency (thickness 1 nm) [eV] 0.239
Calculated efficiency (infinite thickness) [eV] 0.323
Energy [eV] -42.612
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.169 0.000 0.000 Yes
2 0.000 4.169 0.000 Yes
3 0.000 0.000 4.169 Yes
Lengths [Å] 4.169 4.169 4.169
Angles [°] 90.000 90.000 90.000
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