• Formula : Zr2Fe
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.385
    b = 6.385
    c = 5.596
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 32
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.535
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Compounds and pseudo-binary alloys with the Cu Al2 (C16)- type structure. I. Preparation and X-ray results,
    Journal of the Less-Common Metals 27, 169 (1972)

Band structure with spin-orbit coupling