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Formula : Ag
2
H
2
IOF
Space Group :
P2_1 (4)
Centrosymmetric : False
Dimensionality : 3D
Structure parameters
a = 4.7206
b = 7.8117
c = 6.3747
α = 90.0
β = 93.345
γ = 90.0
Number of atoms per primitive cell = 14
Total number of electrons per primitive cell = 88
Band gap = 1.2016 eV
Direct Gap = 1.282 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 32660
Band structure with spin-orbit coupling