• Formula : Zr(MnGe)6
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.142
    b = 5.142
    c = 8.104
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 13
    Total number of electrons per primitive cell = 118
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.706
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Neutron diffraction study of the Zr Mn6 Ge6, Lu Mn6 Ge6 and Sc Mn6 Ge6 compounds,
    Solid State Communications 110, 407 (1999)

Band structure with spin-orbit coupling