• Formula : BaNiS2
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.43
    b = 4.43
    c = 8.893
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 64
  • Band gap = 0.0 eV
    Direct Gap = 0.020 eV
    Metallicity = 0.175
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure and properties of barium nickel sulfide, a square-pyramidal nickel(II) compound,
    Journal of the American Chemical Society 92, 5093 (1970)

Band structure with spin-orbit coupling