• Formula : Hf3P2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.128
    b = 3.5707
    c = 9.868
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 184
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.449
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Binary Hafnium Phosphide Hf~3~P~2~,
    Acta Crystallographica Section C 52, 2127 (1996)

Band structure with spin-orbit coupling