Formula ClCsPbI2
Reduced formula ClCsPbI2
Stoichiometry ABCD2
Number of species 4
Number of atoms 5
Unique ID 6
Unit cell volume [Å3] 223.088
Direct GLLB-SC+SOC bandgap [eV] 1.306
Indirect GLLB-SC+SOC bandgap [eV] 1.306
GLLB-SC Derivative discontinuity [eV] 0.694
Name given to the crystal structure CsPbI2Cl
Symmetry of the crystal cubic
Space group of the crystal Pm-3m
Energy [eV] -15.960
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.317 0.000 0.000 Yes
2 0.000 6.317 0.000 Yes
3 0.000 0.000 5.591 Yes
Lengths [Å] 6.317 6.317 5.591
Angles [°] 90.000 90.000 90.000
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