• Formula : TeAuI
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 7.313
    b = 7.6242
    c = 7.255
    α = 90.0
    β = 106.263
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.8628 eV
    Direct Gap = 1.046 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 gold telluride iodide Au Te I,
    Journal of Solid State Chemistry 24, 367 (1978)

Band structure with spin-orbit coupling