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Formula : AgAsS
Space Group :
Pna2_1 (33)
Centrosymmetric : False
Dimensionality : 3D
Structure parameters
a = 11.517
b = 5.506
c = 3.578
α = 90.0
β = 90.0
γ = 90.0
Number of atoms per primitive cell = 12
Total number of electrons per primitive cell = 88
Band gap = 0.0 eV
Direct Gap = 0.029 eV
Metallicity = 0.147
Topological Z2 indices ν = (1;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 604740
Band structure with spin-orbit coupling
Wannier charge center (WCC) at six time-reversal invariant planes