• Formula : Tl4GeS4
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 12.501
    b = 11.248
    c = 7.608
    α = 90.0
    β = 112.21
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 160
  • Band gap = 2.5167 eV
    Direct Gap = 0.018 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur des Thallium(I)thiogermanats Tl4 Ge S4,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (145,1977-148,1979) 145, 427 (1977)

Band structure with spin-orbit coupling