• Formula : TiPCl9
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.919
    b = 9.474
    c = 6.913
    α = 95.9
    β = 95.9
    γ = 100.98
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 160
  • Band gap = 2.419 eV
    Direct Gap = 2.450 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 23137

Band structure with spin-orbit coupling