Formula Ba2Zr2Cu4Se8
Reduced formula BaZrCu2Se4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 12
Unit cell volume [Å3] 381.342
Energy per atom [meV] 119.787
Uncertainty of the total energy [meV] 16.461
Direct band gap (GLLB-SC) [eV] 1.740
Indirect band gap (GLLB-SC) [eV] 1.310
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BaZrSe4
Total energy (mBEEF) [eV] -1427.377
Energy [eV] 710.364
Maximum force [eV/Å] 0.009
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 9.148 -0.000 -0.000 Yes
2 0.000 5.633 0.000 Yes
3 0.000 0.000 7.401 Yes
Lengths [Å] 9.148 5.633 7.401
Angles [°] 90.000 90.000 90.000
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