• Formula : Pb3Au
  • Space Group : I-42m (121)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 11.959
    b = 11.959
    c = 5.877
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 212
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.810
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A B-element-rich representative of the alpha - V3 S type: Au Pb3,
    Metallurgical Transactions 2, 2195 (1971)

Band structure with spin-orbit coupling