• Formula : Zr3Au
  • Space Group : Pm-3n (223)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.486
    b = 5.486
    c = 5.486
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 46
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.760
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Strukturuntersuchungen in einigen T(4)-B(1) homologen und quasihomologen Systemen,
    Zeitschrift fuer Metallkunde 53, 433 (1962)

Band structure with spin-orbit coupling