• Formula : TlFeSe2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 11.973
    b = 5.49
    c = 7.1105
    α = 90.0
    β = 118.165
    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 = 0.016 eV
    Metallicity = 0.372
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Tl Fe Se2 und Tl Fe S2,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 110, 1045 (1979)

Band structure with spin-orbit coupling