• Formula : Nb(SCl)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.278
    b = 11.091
    c = 6.693
    α = 90.0
    β = 111.06
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 78
  • Band gap = 1.4336 eV
    Direct Gap = 1.434 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation, structures, and oroperties of niobium chalcogenide halides, Nb X2 Y2 (X= S, Se; Y= Cl, Br, I),
    Journal of Solid State Chemistry 30, 365 (1979)

Band structure with spin-orbit coupling