Formula Ba2Ti2Cu4S8
Reduced formula BaTiCu2S4
Stoichiometry ABC2D4
Number of species 4
Number of atoms 16
Unique ID 9
Unit cell volume [Å3] 345.480
Energy per atom [meV] 103.347
Uncertainty of the total energy [meV] 27.459
Direct band gap (GLLB-SC) [eV] 2.040
Indirect band gap (GLLB-SC) [eV] 1.890
Prototype Cu2ZnSiS4
Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 P1n1
Short chemical formula Cu2BaTiS4
Total energy (mBEEF) [eV] -912.445
Energy [eV] 425.122
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 8.578 -0.000 -0.000 Yes
2 0.000 6.143 0.000 Yes
3 0.000 0.000 6.556 Yes
Lengths [Å] 8.578 6.143 6.556
Angles [°] 89.999 90.000 90.000
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