• Formula : TiCl4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.67
    b = 6.4737
    c = 9.682
    α = 90.0
    β = 102.168
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 3.374 eV
    Direct Gap = 3.414 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Titanium(IV) chloride at 150 K Note: Sample at T = 150 K,
    Acta Crystallographica, Section E 58, i95 (2002)

Band structure with spin-orbit coupling