• Formula : TlFeS2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.68
    b = 5.32
    c = 10.53
    α = 90.0
    β = 144.6
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 66
  • Band gap = 0.0 eV
    Direct Gap = 0.017 eV
    Metallicity = 0.290
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Magnetism of iron-sulfur tetrahedral frameworks in compounds with thallium I. Chain structures Locality: synthetic,
    Journal of Physics and Chemistry of Solids 50, 297 (1989)

Band structure with spin-orbit coupling