Formula Sn3N6Ta6Ba9O21
Reduced formula SnN2Ta2Ba3O7
Stoichiometry AB2C2D3E7
Number of species 5
Number of atoms 45
Unique ID 14
Unit cell volume [Å3] 620.289
Direct bandgap GLLB-SC [eV] 1.609
Indirect bandgap GLLB-SC [eV] 1.609
Derivative discontinuity GLLB-SC [eV] 0.587
Cubic perovskite labeled as A-combination BaSnO3
Cubic perovskite labeled as B-combination BaTaO2N
Sequence of A and B layers AAABBBBBB
GLLBSC Gamma-gap 1.609
Energy [eV] -365.492
  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 36.900 Yes
Lengths [Å] 4.100 4.100 36.900
Angles [°] 90.000 90.000 90.000
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