• Formula : NiP3
  • Space Group : Im3 (204)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.8157
    b = 7.8157
    c = 7.8157
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.714
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure and properties of some filled and unfilled skutterudites: Gd Fe4 P12, Sm Fe4 P12, Nd Fe4 As12, Eu0.54 Co4 Sb12, Fe0.5 Ni0.5 P3, Co P3 and Ni P3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 626, 1112 (2000)

Band structure with spin-orbit coupling