• Formula : ZnNi3B2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.5101
    b = 2.8921
    c = 8.4366
    α = 90.0
    β = 101.096
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 96
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.459
    Topological Z2 indices ν = (0;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structure of Novel Ni-Zn Borides: First Observation of a Boron-Metal Nested Cage Unit: B20Ni6,
    Inorganic Chemistry 50, 7669 (2011)

Band structure with spin-orbit coupling