• Formula : TiS
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.417
    b = 3.417
    c = 26.455
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 54
  • Band gap = 0.0 eV
    Direct Gap = 0.005 eV
    Metallicity = 0.828
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kristallstruktur der Titansulfide,
    Zeitschrift fur Anorganische und Allgemeine Chemie 288, 241 (1956)

Band structure with spin-orbit coupling