• Formula : Zr3Fe
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.321
    b = 10.966
    c = 8.825
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.727
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the compound Fe Zr3,
    Metalurgija, Croatia 29, 3 (1990)

Band structure with spin-orbit coupling