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Formula : NbN
Space Group :
P6_3mc (186)
Centrosymmetric : False
Dimensionality : 3D
Structure parameters
a = 3.21
b = 3.21
c = 6.054
α = 90.0
β = 90.0
γ = 120.0
Number of atoms per primitive cell = 4
Total number of electrons per primitive cell = 36
Band gap = 0.0 eV
Direct Gap = 0.008 eV
Metallicity = 0.291
Topological Z2 indices ν = (1;100)
scf.in
-
scf.out
-
bands.in
-
bands.out
Reference:
ICSD Collection Code: 185442
Band structure with spin-orbit coupling
Wannier charge center (WCC) at six time-reversal invariant planes