• Formula : KAuCl4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.619
    b = 6.35
    c = 12.169
    α = 90.0
    β = 95.72
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 1.4946 eV
    Direct Gap = 1.495 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Low-temperature redetermination of the structures of three gold compounds,
    Journal of Crystallographic and Spectroscopic Research 22, 397 (1992)

Band structure with spin-orbit coupling