Formula Ca2Pb2Ti2Zr2O12
Reduced formula CaPbTiZrO6
Stoichiometry ABCDE6
Number of species 5
Number of atoms 20
Unique ID 21
Unit cell volume [Å3] 268.870
Direct bandgap GLLB-SC [eV] 4.443
Indirect bandgap GLLB-SC [eV] 4.347
Derivative discontinuity GLLB-SC [eV] 0.892
double ruddlesden-popper or dion-jacobsen double
Composition PbZrCaTi-ox
Energy [eV] -159.668
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.066 4.066 0.000 Yes
2 -4.066 4.066 0.000 Yes
3 0.000 0.000 8.132 Yes
Lengths [Å] 5.750 5.750 8.132
Angles [°] 90.000 90.000 90.000
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