Formula Be2Zr2Cu4Se8
Reduced formula BeZrCu2Se4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 24
Unit cell volume [Å3] 335.881
Energy per atom [meV] 0.058
Uncertainty of the total energy [meV] 0.044
Direct band gap (GLLB-SC) [eV] 2.720
Indirect band gap (GLLB-SC) [eV] 2.720
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BeZrSe4
Total energy (mBEEF) [eV] -1104.341
Energy [eV] 543.232
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 8.004 -0.000 -0.000 Yes
2 0.000 6.770 0.000 Yes
3 0.000 0.000 6.199 Yes
Lengths [Å] 8.004 6.770 6.199
Angles [°] 90.000 90.000 90.000
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