• Formula : ZnAu3
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 16.65
    b = 5.585
    c = 5.594
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 180
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.457
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ueber die Kristallstrukturen von Au3 Zn (r), Au3 Zn5 und einigen Varianten,
    Zeitschrift fuer Metallkunde 49, 633 (1958)

Band structure with spin-orbit coupling