• Formula : B2O3
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.613
    b = 7.803
    c = 4.129
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 48
  • Band gap = 8.6954 eV
    Direct Gap = 8.982 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of a high-pressure form of B2 O3,
    Acta Crystallographica B (24,1968-38,1982) 24, 869 (1968)

Band structure with spin-orbit coupling