• Formula : TlF
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.78283
    b = 3.78283
    c = 6.12312
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 40
  • Band gap = 2.7739 eV
    Direct Gap = 2.809 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of thallium(I) fluoride,
    Journal of Solid State Chemistry 150, 266 (2000)

Band structure with spin-orbit coupling