• Formula : NbSe2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.4461
    b = 3.4461
    c = 12.581
    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 = 0.905
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray and neutron diffraction studies of the formation and structure of hydrogen intercalated 2H - Nb Se2 phases _cod_database_code 1008741,
    Journal of Alloys and Compounds 244, 11 (1996)

Band structure with spin-orbit coupling