• Formula : ZrAu2
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.532
    b = 3.532
    c = 8.718
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 26
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.186
    Topological Z2 indices ν = (1;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 612510

Band structure with spin-orbit coupling