Formula BaFInO2
Reduced formula BaFInO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 5
Unit cell volume [Å3] 83.704
Name of the structure BaInO2F
Perovskite phase cubic
Direct bandgap GLLB-SC [eV] 2.976
Indirect bandgap GLLB-SC [eV] 2.406
Derivative discontinuity GLLB-SC [eV] 0.652
Calculated efficiency (thickness 1 nm) [eV] 0.012
Calculated efficiency (infinite thickness) [eV] 0.028
Energy [eV] -28.996
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.374 0.000 0.000 Yes
2 0.000 4.374 0.000 Yes
3 0.000 0.000 4.374 Yes
Lengths [Å] 4.374 4.374 4.374
Angles [°] 90.000 90.000 90.000
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