• Formula : Na3TiCl6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.6802
    b = 7.0913
    c = 9.8138
    α = 90.0
    β = 90.31
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 162
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.724
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 411050

Band structure with spin-orbit coupling