• Formula : NiP
  • Space Group : Pbca (61)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.036
    b = 4.8684
    c = 6.8788
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 120
  • Band gap = 0.0 eV
    Direct Gap = 0.061 eV
    Metallicity = 0.180
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pressure-induced development of bonding in NiAs type compounds and polymorphism of NiP Note: P = 1.29 GPa,
    Journal of Solid State Chemistry 184, 1997 (2011)

Band structure with spin-orbit coupling