• Formula : P3Au2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.863
    b = 14.439
    c = 4.674
    α = 90.0
    β = 108.39
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.091 eV
    Metallicity = 0.119
    Topological Z2 indices ν = (1;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of Au P3 and Au7 P10 I, polyphosphides with weak Au-Au interactions,
    Acta Crystallographica B (24,1968-38,1982) 35, 573 (1979)

Band structure with spin-orbit coupling