• Formula : TiS2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.9223
    b = 3.4076
    c = 8.862
    α = 90.0
    β = 102.33
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 24
  • Band gap = 0.0 eV
    Direct Gap = 0.377 eV
    Metallicity = 0.035
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 79803

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes