• Formula : NbSnS2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.324
    b = 3.324
    c = 17.37
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 78
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.991
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of the intercalates Sn Ta S2 and Sn Nb S2,
    Materials Research Bulletin 12, 1057 (1977)

Band structure with spin-orbit coupling