• Formula : BH4C3O2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.989
    b = 5.305
    c = 7.368
    α = 104.429
    β = 97.886
    γ = 93.797
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 62
  • Band gap = 3.5427 eV
    Direct Gap = 3.639 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    1,4-Phenylenediboronic acid,
    Acta Crystallographica, Section E 60, o1315 (2004)

Band structure with spin-orbit coupling