• Formula : ScCl
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.473
    b = 3.473
    c = 26.71
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 36
  • Band gap = 0.0 eV
    Direct Gap = 0.004 eV
    Metallicity = 0.709
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Metal metal bonding in reduced scandium halides. Synthesis and crystal structure of scandium monochloride,
    Inorganic Chemistry 16, 294 (1977)

Band structure with spin-orbit coupling