Formula Be2Ge2Cu4Se8
Reduced formula BeGeCu2Se4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 14
Unit cell volume [Å3] 319.894
Energy per atom [meV] 26.294
Uncertainty of the total energy [meV] 7.066
Direct band gap (GLLB-SC) [eV] 0.680
Indirect band gap (GLLB-SC) [eV] 0.650
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BeGeSe4
Total energy (mBEEF) [eV] -1034.413
Energy [eV] 526.729
Maximum force [eV/Å] 0.005
Maximum stress component [eV/Å3] 0.000
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 7.537 -0.000 -0.000 Yes
2 0.000 6.697 -0.000 Yes
3 0.000 -0.000 6.337 Yes
Lengths [Å] 7.537 6.697 6.337
Angles [°] 90.000 90.000 90.000
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
Creative Commons License