• Formula : Tl(FeTe)3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.35
    b = 9.35
    c = 4.223
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 110
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.815
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Tl Fe3 Te3,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 110, 677 (1979)

Band structure with spin-orbit coupling