Formula Ta4Ag4S12
Reduced formula TaAgS3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 23
Unit cell volume [Å3] 412.946
E-hull [eV] 0.026
Energy per atom [eV] 0.143
E-hull Uncertainty [eV] 0.080
Energy uncertainty [eV] 0.043
Direct band gap (GLLB-SC) [eV] 0.902
Indirect band gap (GLLB-SC) [eV] 0.902
Band gap (PBEsol) [eV] 0.351
prototype name PbPS3
Short chemical formula TaAgS3
Is reference 0
Energy [eV] -1944.613
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 6.397 -0.000 -0.639 Yes
2 2.319 6.152 -0.232 Yes
3 1.038 -0.000 10.390 Yes
Lengths [Å] 6.428 6.579 10.442
Angles [°] 90.000 89.999 69.252
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