Formula Ba2Zr2Cu4S8
Reduced formula BaZrCu2S4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 11
Unit cell volume [Å3] 357.851
Energy per atom [meV] 66.731
Uncertainty of the total energy [meV] 10.745
Direct band gap (GLLB-SC) [eV] 2.710
Indirect band gap (GLLB-SC) [eV] 2.500
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BaZrS4
Total energy (mBEEF) [eV] -1033.038
Energy [eV] 481.742
Maximum force [eV/Å] 0.017
Maximum stress component [eV/Å3] 0.001
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.681 -0.000 -0.000 Yes
2 0.000 5.995 0.000 Yes
3 0.000 0.000 6.876 Yes
Lengths [Å] 8.681 5.995 6.876
Angles [°] 90.000 90.000 90.000
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