• Formula : Zr9Ni11
  • Space Group : I4/m (87)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.88
    b = 9.88
    c = 6.61
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 146
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.507
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the intermetallic compound Ni11 Zr9,
    Journal of the Less-Common Metals 64, 87 (1979)

Band structure with spin-orbit coupling