• Formula : HfMn2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.995
    b = 4.995
    c = 8.213
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 168
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.941
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Manganese-rare earth compounds with the Mg Zn2 structure,
    Journal of Physics and Chemistry of Solids 18, 207 (1961)

Band structure with spin-orbit coupling