• Formula : MoSCl3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 16.235
    b = 6.352
    c = 12.077
    α = 90.0
    β = 131.1
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.450
    Topological Z2 indices ν = (1;110)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    One-Dimensional Molybdenum Thiochlorides and Their Use in High Surface Area MoSxChalcogels,
    Chemistry of Materials 26, 5151 (2014)

Band structure with spin-orbit coupling