• Formula : P2PbAu2
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.2364
    b = 11.3715
    c = 11.2184
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 92
  • Band gap = 0.0 eV
    Direct Gap = 0.049 eV
    Metallicity = 0.610
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Au2 Pb P2, Au2 Tl P2 and Au2 Hg P2: ternary gold polyphosphides with lead, thallium and mercury in the oxidation state zero,
    Journal of Solid State Chemistry 165, 238 (2002)

Band structure with spin-orbit coupling