Formula Ba4Zr4O12
Reduced formula BaZrO3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 18
Unit cell volume [Å3] 313.907
Direct bandgap GLLB-SC [eV] 6.147
Indirect bandgap GLLB-SC [eV] 6.147
Derivative discontinuity GLLB-SC [eV] 1.474
double ruddlesden-popper or dion-jacobsen double
Composition BaZrBaZr-ox
Energy [eV] -166.667
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.281 4.281 0.000 Yes
2 -4.281 4.281 0.000 Yes
3 0.000 0.000 8.563 Yes
Lengths [Å] 6.055 6.055 8.563
Angles [°] 90.000 90.000 90.000
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