• Formula : Cd2B2O5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.449
    b = 6.3603
    c = 9.9502
    α = 105.441
    β = 90.807
    γ = 91.933
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 120
  • Band gap = 2.687 eV
    Direct Gap = 2.709 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Re-investigation of Cd~2~B~2~O~5~: evidence of a centre of symmetry,
    Acta Crystallographica Section E 59, i95 (2003)

Band structure with spin-orbit coupling