• Formula : Ni2P2O7
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.212
    b = 9.913
    c = 4.475
    α = 90.0
    β = 97.46
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.562
    Topological Z2 indices ν = (1;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure cristalline d'une nouvelle variante de pyrophosphate de nickel Ni2 P2 O7,
    Materials Research Bulletin 14, 337 (1979)

Band structure with spin-orbit coupling