• Formula : TlF
  • Space Group : Fmmm (69)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.18
    b = 5.495
    c = 6.08
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 20
  • Band gap = 1.7688 eV
    Direct Gap = 1.769 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Thallofluorids,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 92, 30 (1935)

Band structure with spin-orbit coupling