Formula Be2Ge2Cu4S8
Reduced formula BeGeCu2S4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 13
Unit cell volume [Å3] 270.987
Energy per atom [meV] 24.052
Uncertainty of the total energy [meV] 7.472
Direct band gap (GLLB-SC) [eV] 1.720
Indirect band gap (GLLB-SC) [eV] 1.620
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BeGeS4
Total energy (mBEEF) [eV] -639.227
Energy [eV] 297.975
Maximum force [eV/Å] 0.010
Maximum stress component [eV/Å3] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.102 0.000 0.000 Yes
2 0.000 6.353 0.000 Yes
3 0.000 0.000 6.006 Yes
Lengths [Å] 7.102 6.353 6.006
Angles [°] 90.000 90.000 90.000
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