• Formula : Zr(FeGe)6
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.041
    b = 5.041
    c = 8.027
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 76
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.951
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron diffraction and (57)Fe Mossbauer study of (Hf Fe6 Ge6)-type R Fe6 Ge6 compounds (R = Sc, Ti, Zr, Hf, Nb),
    Solid State Communications 114, 91 (2000)

Band structure with spin-orbit coupling