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Formula : NbI
2
O
Space Group :
C2 (5)
Centrosymmetric : False
Dimensionality : 2D
Structure parameters
a = 15.184
b = 3.924
c = 7.52
α = 90.0
β = 105.5
γ = 90.0
Number of atoms per primitive cell = 8
Total number of electrons per primitive cell = 66
Band gap = 0.8298 eV
Direct Gap = 0.837 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 36255
Band structure with spin-orbit coupling