• Formula : PAuCl4
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.23
    b = 14.62
    c = 6.19
    α = 90.0
    β = 96.4
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 176
  • Band gap = 2.4563 eV
    Direct Gap = 2.502 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structure of Au Cl P Cl3,
    Recueil des Travaux Chimiques des Pays-Bas et de la Belgique 81, 307 (1962)

Band structure with spin-orbit coupling