• Formula : Ni3(PbS)2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.576
    b = 5.576
    c = 5.576
    α = 60.0
    β = 60.0
    γ = 60.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.050 eV
    Metallicity = 0.277
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    On parkerite and shandite and the crystal structure of Ni3Pb2S2,
    American Mineralogist 35, 425 (1950)

Band structure with spin-orbit coupling