• Formula : Te2AuI
  • Space Group : Pmma (51)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.056
    b = 12.579
    c = 4.741
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 60
  • Band gap = 0.0 eV
    Direct Gap = 0.059 eV
    Metallicity = 0.239
    Topological Z2 indices ν = (1;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structures of Au Te2 Cl and Au Te2 I,
    Journal of Solid State Chemistry 10, 175 (1974)

Band structure with spin-orbit coupling