Formula TaAgS3
Reduced formula TaAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 5
Unique ID 18
Unit cell volume [Å3] 121.438
E-hull [eV] 0.026
Energy per atom [eV] 0.220
E-hull Uncertainty [eV] 0.080
Energy uncertainty [eV] 0.071
Direct band gap (GLLB-SC) [eV] 2.357
Indirect band gap (GLLB-SC) [eV] 1.908
Band gap (PBEsol) [eV] 1.050
prototype name distorted
Short chemical formula AgTaS3
Is reference 0
Energy [eV] -485.770
  XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 4.359 0.002 -0.023 Yes
2 0.003 4.901 0.529 Yes
3 0.021 0.556 5.745 Yes
Lengths [Å] 4.359 4.929 5.772
Angles [°] 78.315 90.089 89.964
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