Formula Ta4Ag4S12
Reduced formula TaAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 10
Unit cell volume [Å3] 358.888
E-hull [eV] 0.026
Energy per atom [eV] 0.000
E-hull Uncertainty [eV] 0.080
Energy uncertainty [eV] 0.000
Direct band gap (GLLB-SC) [eV] 0.060
Indirect band gap (GLLB-SC) [eV] 0.060
Band gap (PBEsol) [eV] 0.110
prototype name Pyroxene-CaIrO3
Short chemical formula AgTaS3
Is reference 0
Energy [eV] -1947.482
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.341 0.000 0.000 Yes
2 0.000 13.962 0.000 Yes
3 0.000 0.000 7.693 Yes
Lengths [Å] 3.341 13.962 7.693
Angles [°] 90.000 90.000 90.000
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