• Formula : AuCl2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.015
    b = 6.83
    c = 6.684
    α = 94.4
    β = 107.5
    γ = 88.4
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.7863 eV
    Direct Gap = 1.209 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and molecular structure of Au4 Cl8 and the isolation of (Pt (C O) Cl5)(-) in thionyl chloride,
    Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-) 1982, 2257 (1982)

Band structure with spin-orbit coupling