• Formula : NbSe2
  • Space Group : P-6m2 (187)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 3.44
    b = 3.44
    c = 25.24
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.950
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Layer structure polytypism among niobium and tantalum selenides,
    Acta Crystallographica (1,1948-23,1967) 18, 31 (1965)

Band structure with spin-orbit coupling