• Formula : NiP2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.352
    b = 5.6042
    c = 5.621
    α = 90.0
    β = 119.62
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 40
  • Band gap = 0.5308 eV
    Direct Gap = 0.614 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Reinvestigation of the Ni P2 structure,
    Kristallografiya 45, 974 (2000)

Band structure with spin-orbit coupling