Formula Ag4Ta4S12
Reduced formula AgTaS3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 16
Unit cell volume [Å3] 437.348
E-hull [eV] 0.026
Energy per atom [eV] 0.201
E-hull Uncertainty [eV] 0.080
Energy uncertainty [eV] 0.077
Direct band gap (GLLB-SC) [eV] 0.331
Indirect band gap (GLLB-SC) [eV] 0.000
Band gap (PBEsol) [eV] 0.000
prototype name FePS3
Short chemical formula AgTaS3
Is reference 0
Energy [eV] -1943.465
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.886 -0.000 -0.182 Yes
2 0.000 11.199 -0.000 Yes
3 -2.523 0.000 5.738 Yes
Lengths [Å] 6.888 11.199 6.268
Angles [°] 90.000 115.249 90.000

BS for 16
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