Formula Ba2Hf2Cu4Se8
Reduced formula BaHfCu2Se4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 4
Unit cell volume [Å3] 406.770
Energy per atom [meV] 120.618
Uncertainty of the total energy [meV] 23.304
Direct band gap (GLLB-SC) [eV] 2.360
Indirect band gap (GLLB-SC) [eV] 1.930
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BaHfSe4
Total energy (mBEEF) [eV] -1739.569
Energy [eV] 844.961
Maximum force [eV/Å] 0.014
Maximum stress component [eV/Å3] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 9.077 -0.000 -0.000 Yes
2 0.000 6.211 0.000 Yes
3 0.000 0.000 7.215 Yes
Lengths [Å] 9.077 6.211 7.215
Angles [°] 90.000 90.000 90.000
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