• Formula : HfB2
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.14
    b = 3.14
    c = 3.48
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 18
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.133
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Legierungsverhalten von Hf B2 mit Uran- und Uebergangsmetalldiboriden,
    Journal of Nuclear Materials 21, 14 (1967)

Band structure with spin-orbit coupling