• Formula : BiBO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.585
    b = 5.027
    c = 8.349
    α = 90.0
    β = 108.91
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 2.9857 eV
    Direct Gap = 2.986 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal growth and crystal structure of metastable bismuth orthborate, BiBO3,
    Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) 59, 256 (2004)

Band structure with spin-orbit coupling