Formula Be2Hf2Cu4S8
Reduced formula BeHfCu2S4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 15
Unit cell volume [Å3] 285.809
Energy per atom [meV] 12.149
Uncertainty of the total energy [meV] 9.081
Direct band gap (GLLB-SC) [eV] 2.940
Indirect band gap (GLLB-SC) [eV] 2.830
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BeHfS4
Total energy (mBEEF) [eV] -1021.829
Energy [eV] 448.314
Maximum force [eV/Å] 0.008
Maximum stress component [eV/Å3] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.487 -0.000 -0.000 Yes
2 0.000 6.350 0.000 Yes
3 0.000 0.000 6.011 Yes
Lengths [Å] 7.487 6.350 6.011
Angles [°] 90.000 90.000 90.000
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