Formula Ag4Ta4S12
Reduced formula AgTaS3
Stoichiometry ABC3
Number of species 3
Number of atoms 20
Unique ID 11
Unit cell volume [Å3] 386.163
E-hull [eV] 0.026
Energy per atom [eV] 0.149
E-hull Uncertainty [eV] 0.080
Energy uncertainty [eV] 0.065
Direct band gap (GLLB-SC) [eV] 0.714
Indirect band gap (GLLB-SC) [eV] 0.714
Band gap (PBEsol) [eV] 0.380
prototype name NH4CdCl3/Sn2S3
Short chemical formula AgTaS3
Is reference 0
Energy [eV] -1944.494
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 8.283 0.003 0.000 Yes
2 0.001 3.398 -0.006 Yes
3 0.000 -0.022 13.719 Yes
Lengths [Å] 8.283 3.398 13.719
Angles [°] 90.195 89.998 89.952
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