Formula Ta4Ag4S12
Reduced formula TaAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 20
Unit cell volume [Å3] 422.536
E-hull [eV] 0.026
Energy per atom [eV] 0.068
E-hull Uncertainty [eV] 0.080
Energy uncertainty [eV] 0.057
Direct band gap (GLLB-SC) [eV] 0.871
Indirect band gap (GLLB-SC) [eV] 0.871
Band gap (PBEsol) [eV] 0.176
prototype name NH4CdCl3/Sn2S3
Short chemical formula TaAgS3
Is reference 0
Energy [eV] -1946.120
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 11.334 0.000 0.000 Yes
2 0.000 3.451 0.000 Yes
3 0.000 0.000 10.804 Yes
Lengths [Å] 11.334 3.451 10.804
Angles [°] 90.000 90.000 90.000
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