• Formula : TeAuBr8
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.936
    b = 8.992
    c = 9.959
    α = 86.48
    β = 73.34
    γ = 82.86
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 146
  • Band gap = 1.0117 eV
    Direct Gap = 1.035 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation and Crystal Structure of (Te Br3)(Au Br4) (Br2)0.5 a Compound with "Bromine of Crystallization",
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 42, 1553 (1987)

Band structure with spin-orbit coupling