• Formula : B6O
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.3862
    b = 5.3862
    c = 12.319
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 48
  • Band gap = 1.679 eV
    Direct Gap = 1.679 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure refinement of the boron suboxide B6 O by the Rietveld method,
    AIP Conference Proceedings 231, 197 (1991)

Band structure with spin-orbit coupling