Formula CaNTaO2
Reduced formula CaNTaO2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 6
Unit cell volume [Å3] 67.841
Name of the structure CaTaO2N
Perovskite phase cubic
Direct bandgap GLLB-SC [eV] 1.833
Indirect bandgap GLLB-SC [eV] 1.833
Derivative discontinuity GLLB-SC [eV] 0.336
Calculated efficiency (thickness 1 nm) [eV] 0.152
Calculated efficiency (infinite thickness) [eV] 0.272
Energy [eV] -41.987
Total magnetic moment [μB] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.078 0.000 0.000 Yes
2 0.000 4.078 0.000 Yes
3 0.000 0.000 4.078 Yes
Lengths [Å] 4.078 4.078 4.078
Angles [°] 90.000 90.000 90.000
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