Formula Al2Ca2Y2Zr2O12
Reduced formula AlCaYZrO6
Stoichiometry ABCDE6
Number of species 5
Number of atoms 20
Unique ID 25
Unit cell volume [Å3] 248.648
Direct bandgap GLLB-SC [eV] 7.691
Indirect bandgap GLLB-SC [eV] 7.691
Derivative discontinuity GLLB-SC [eV] 1.891
double ruddlesden-popper or dion-jacobsen double
Composition CaZrYAl-ox
Energy [eV] -164.862
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.961 3.961 0.000 Yes
2 -3.961 3.961 0.000 Yes
3 0.000 0.000 7.923 Yes
Lengths [Å] 5.602 5.602 7.923
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-Noncomercial 4.0 International License.
Creative Commons License
Powered by Bottle and CAMD-Web