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Formula : Ag
2
S
Space Group :
P2_1 (4)
Centrosymmetric : False
Dimensionality : 1D
Structure parameters
a = 4.2
b = 6.86
c = 9.7
α = 90.0
β = 125.26
γ = 90.0
Number of atoms per primitive cell = 6
Total number of electrons per primitive cell = 56
Band gap = 0.0 eV
Direct Gap = 0.113 eV
Metallicity = 0.106
Topological Z2 indices ν = (1;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 98453
Band structure with spin-orbit coupling
Wannier charge center (WCC) at six time-reversal invariant planes