• Formula : TeAuCl7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.564
    b = 7.72
    c = 8.964
    α = 78.26
    β = 88.84
    γ = 89.35
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 132
  • Band gap = 1.6215 eV
    Direct Gap = 1.787 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Te Cl3(+) Au Cl4(-),
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986) 41, 1483 (1986)

Band structure with spin-orbit coupling