• Formula : TiS2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.397
    b = 3.397
    c = 5.691
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.374 eV
    Metallicity = 0.116
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Roentgenographische Untersuchungen von Sn S~2~, Ti S~2~, Ti Se~2~, Ti Te~2~,
    Zeitschrift fuer Physikalische Chemie (Leipzig) 134, 301 (1928)

Band structure with spin-orbit coupling