• Formula : Ca5Au3
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.867
    b = 7.867
    c = 14.39
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 166
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.606
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of the phases Sr3 Ag2, Ca5 Au3, Sr7 Au3, and Sr7 Ag3,
    Revue de Chimie Minerale 21, 273 (1984)


Band structure with spin-orbit coupling