Formula N3Ta3Sn6Ba9O24
Reduced formula NTaSn2Ba3O8
Stoichiometry ABC2D3E8
Number of species 5
Number of atoms 45
Unique ID 18
Unit cell volume [Å3] 620.289
Direct bandgap GLLB-SC [eV] 1.297
Indirect bandgap GLLB-SC [eV] 1.297
Derivative discontinuity GLLB-SC [eV] 0.557
Cubic perovskite labeled as A-combination BaSnO3
Cubic perovskite labeled as B-combination BaTaO2N
Sequence of A and B layers AAAAAABBB
GLLBSC Gamma-gap 1.297
Energy [eV] -336.288
  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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