• Formula : Na2BeB2O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.8117
    b = 8.1666
    c = 8.983
    α = 90.0
    β = 99.665
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 116
  • Band gap = 4.9414 eV
    Direct Gap = 4.981 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na~2~[BeB~2~O~5~],
    Acta Crystallographica Section E 63, i160 (2007)

Band structure with spin-orbit coupling