• Formula : Na4B2O5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.618
    b = 8.015
    c = 6.287
    α = 90.0
    β = 110.1
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 3.8345 eV
    Direct Gap = 3.860 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zur Kenntnis von Na4 B2 O5,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 449, 91 (1979)

Band structure with spin-orbit coupling