• Formula : Nb2CS2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.269
    b = 3.269
    c = 8.547
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 42
  • Band gap = 0.0 eV
    Direct Gap = 0.034 eV
    Metallicity = 0.307
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Topochemical formation of van der Waals type niobium carbosulfide 1T-(Nb2 S2 C),
    Journal of Alloys Compd. 339, 283 (2002)

Band structure with spin-orbit coupling