• Formula : Tl2Au4S3
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.507
    b = 11.918
    c = 4.688
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 176
  • Band gap = 0.7914 eV
    Direct Gap = 0.791 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Tl2 Au4 S3: x=4/3 member of the series A(2-x) Au(x) Q. Preparation and analysis of its gold-gold bonding,
    Journal of the Chemical Society. Chemical Communications (1972-) 1998, 1603 (1998)

Band structure with spin-orbit coupling