• Formula : HfCuP
  • Space Group : P3m1 (156)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 3.799
    b = 3.799
    c = 6.16
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 28
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.057
    Topological Z2 indices ν = (1;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structures of Zr Cu2 P2 and Hf Cu2 P2,
    Russian Journal of Inorganic Chemistry (= Zhurnal Neorganicheskoi Khimii) 31, 40 (1986)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes