Formula Be2Zr2Cu4S8
Reduced formula BeZrCu2S4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 23
Unit cell volume [Å3] 289.344
Energy per atom [meV] 0.158
Uncertainty of the total energy [meV] 0.174
Direct band gap (GLLB-SC) [eV] 2.800
Indirect band gap (GLLB-SC) [eV] 2.800
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BeZrS4
Total energy (mBEEF) [eV] -710.041
Energy [eV] 313.854
Maximum force [eV/Å] 0.007
Maximum stress component [eV/Å3] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.667 -0.000 -0.000 Yes
2 0.000 6.432 -0.000 Yes
3 0.000 -0.000 5.867 Yes
Lengths [Å] 7.667 6.432 5.867
Angles [°] 90.000 90.000 90.000
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