• Formula : Co2B2O5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.16
    b = 5.94
    c = 8.95
    α = 103.9
    β = 91.0
    γ = 92.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 140
  • Band gap = 0.0 eV
    Direct Gap = 0.014 eV
    Metallicity = 0.458
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of cobaltpyroborate,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 4, 1054 (1950)

Band structure with spin-orbit coupling