• Formula : TlBr2
  • Space Group : Pnna (52)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.02
    b = 10.35
    c = 10.45
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 216
  • Band gap = 2.2705 eV
    Direct Gap = 2.271 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Thallium Dibromide,
    Journal of the Chemical Society 1963, 3459 (1963)

Band structure with spin-orbit coupling