• Formula : TiI3
  • Space Group : Cm2m (38)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 12.3391
    b = 7.133
    c = 6.49842
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.009 eV
    Metallicity = 0.345
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 422870

Band structure with spin-orbit coupling

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