• Formula : Ni3(BiSe)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.224
    b = 8.188
    c = 8.1
    α = 90.0
    β = 133.24
    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 = 0.013 eV
    Metallicity = 0.816
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Ni3 Bi2 Se2,
    Naturwissenschaften 64, 145 (1977)

Band structure with spin-orbit coupling