• Formula : Ni3(PbSe)2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.7627
    b = 5.7627
    c = 5.7627
    α = 58.32
    β = 58.32
    γ = 58.32
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.026 eV
    Metallicity = 0.256
    Topological Z2 indices ν = (0;111)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 646211

Band structure with spin-orbit coupling