• Formula : B2O3
  • Space Group : P3_121 (152)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.3358
    b = 4.3358
    c = 8.3397
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 72
  • Band gap = 6.5637 eV
    Direct Gap = 6.789 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Trigonal B2 O3 with higher space-group symmetry: results of a reevaluation,
    Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) 132, 1515 (2001)

Band structure with spin-orbit coupling