• Formula : Ni(BO2)2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.2465
    b = 5.5232
    c = 4.4288
    α = 90.0
    β = 108.3
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 80
  • Band gap = 0.0 eV
    Direct Gap = 0.007 eV
    Metallicity = 0.476
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Formation of edge-sharing B O4 tetrahedra in the high-pressure borate HP-Ni B2 O4,
    Angew. Chem. Int. ed. 46, 9097 (2007)

Band structure with spin-orbit coupling