• Formula : NbSe2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.4446
    b = 3.4446
    c = 12.5444
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.896
    Topological Z2 indices ν = (0;100)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 16304

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes