• Formula : Ni3(BiS)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.065
    b = 8.078
    c = 11.451
    α = 90.0
    β = 89.98
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.030 eV
    Metallicity = 0.821
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal and electronic structure of Ni3 Bi2 S2 (parkerite),
    Izvestiya Akad. Nauk, Seriya Khimicheskaya 50, 337 (2001)

Band structure with spin-orbit coupling