Formula BaNTaO2
Reduced formula BaNTaO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 2
Unit cell volume [Å3] 68.921
Direct bandgap GLLB-SC [eV] 1.840
Indirect bandgap GLLB-SC [eV] 1.840
Derivative discontinuity GLLB-SC [eV] 0.405
Cubic perovskite labeled as A-combination BaSnO3
Cubic perovskite labeled as B-combination BaTaO2N
Sequence of A and B layers B
GLLBSC Gamma-gap 1.840
Energy [eV] -43.849
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.100 0.000 0.000 Yes
2 0.000 4.100 0.000 Yes
3 0.000 0.000 4.100 Yes
Lengths [Å] 4.100 4.100 4.100
Angles [°] 90.000 90.000 90.000
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