• Formula : NbNiP2
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.415
    b = 3.348
    c = 12.162
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.323
    Topological Z2 indices ν = (0;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nouveau phosphure ternaire Ni Nb P2 a liaison nickel-nickel et nickel-niobium et compose isotype Ni Ta P2,
    Materials Research Bulletin 16, 933 (1981)

Band structure with spin-orbit coupling