Formula Ta2Ag2S6
Reduced formula TaAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 10
Unique ID 24
Unit cell volume [Å3] 169.329
E-hull [eV] 0.026
Energy per atom [eV] 0.606
E-hull Uncertainty [eV] 0.080
Energy uncertainty [eV] 0.049
Direct band gap (GLLB-SC) [eV] 1.588
Indirect band gap (GLLB-SC) [eV] 1.537
Band gap (PBEsol) [eV] 0.760
prototype name BaNiO3
Short chemical formula TaAgS3
Is reference 0
Energy [eV] -967.680
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.517 -0.006 0.000 Yes
2 -3.264 5.642 -0.000 Yes
3 0.000 -0.000 4.607 Yes
Lengths [Å] 6.517 6.518 4.607
Angles [°] 90.000 90.000 120.099