• Formula : Tl3BiCl6
  • Space Group : P4_2/m (84)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.969
    b = 8.969
    c = 7.4876
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 192
  • Band gap = 2.1717 eV
    Direct Gap = 2.297 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 421317

Band structure with spin-orbit coupling