Formula Ta4Ag4S12
Reduced formula TaAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 13
Unit cell volume [Å3] 376.098
E-hull [eV] 0.026
Energy per atom [eV] 0.171
E-hull Uncertainty [eV] 0.080
Energy uncertainty [eV] 0.058
Direct band gap (GLLB-SC) [eV] 1.231
Indirect band gap (GLLB-SC) [eV] 1.012
Band gap (PBEsol) [eV] 0.546
prototype name YScS3
Short chemical formula AgTaS3
Is reference 0
Energy [eV] -1944.061
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.375 -0.000 -0.000 Yes
2 0.000 6.363 -0.000 Yes
3 -0.000 -0.000 9.271 Yes
Lengths [Å] 6.375 6.363 9.271
Angles [°] 90.000 90.000 90.000
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