• Formula : ZrAu4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.006
    b = 4.845
    c = 14.294
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 192
  • Band gap = 0.0 eV
    Direct Gap = 0.026 eV
    Metallicity = 0.766
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Strukturuntersuchungen in einigen zu T4-B1 homologen und quasihomologen Systemen,
    Zeitschrift fuer Metallkunde 53, 433 (1962)

Band structure with spin-orbit coupling