19

Atoms: Ag₄Ta₄S₁₂ Electronic band-structure

Formula	Ag₄Ta₄S₁₂
Reduced formula	AgTaS₃
Stoichiometry	ABC₃
Number of species	3
Number of atoms	20
Unique ID	19
Unit cell volume [Å³]	412.761
E-hull [eV]	0.026
Effective electron mass [m_e]	0.633
Effective hole mass [m_e]	-0.242
Energy per atom [eV]	0.005
E-hull Uncertainty [eV]	0.080
Energy uncertainty [eV]	0.059
Direct band gap (GLLB-SC) [eV]	0.975
Indirect band gap (GLLB-SC) [eV]	0.897
Band gap (PBEsol) [eV]	0.299
prototype name	FePS3
Short chemical formula	TaAgS3
Is reference	0
Energy [eV]	-1947.388

Repeat: Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	6.242	-0.000	-0.108	Yes
2	0.000	10.893	-0.000	Yes
3	-2.224	0.000	6.109	Yes

Lengths [Å]	6.243	10.893	6.501
Angles [°]	90.000	110.999	90.000

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