Formula Be2Sn2Cu4Se8
Reduced formula BeSnCu2Se4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 20
Unit cell volume [Å3] 337.807
Energy per atom [meV] 17.726
Uncertainty of the total energy [meV] 7.014
Direct band gap (GLLB-SC) [eV] 0.500
Indirect band gap (GLLB-SC) [eV] 0.500
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BeSnSe4
Total energy (mBEEF) [eV] -1176.243
Energy [eV] 592.628
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 7.720 -0.000 -0.000 Yes
2 0.000 6.777 0.000 Yes
3 0.000 0.000 6.456 Yes
Lengths [Å] 7.720 6.777 6.456
Angles [°] 90.000 90.000 90.000
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