• Formula : KBO2
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.76
    b = 7.76
    c = 7.76
    α = 110.6
    β = 110.6
    γ = 110.6
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 4.2603 eV
    Direct Gap = 4.260 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Potassium Metaborate K3 (B3 O6) _cod_database_code 1010521,
    Journal of Chemical Physics 5, 919 (1937)

Band structure with spin-orbit coupling