• Formula : Na2Si4Cu2O11
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.19
    b = 6.299
    c = 8.196
    α = 96.39
    β = 97.281
    γ = 100.461
  • Number of atoms per primitive cell = 19
    Total number of electrons per primitive cell = 122
  • Band gap = 0.0598 eV
    Direct Gap = 0.108 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The dehydrated copper silicate Na~2~[Cu~2~Si~4~O~11~]: a three-dimensional microporous framework with a linear Si---O---Si linkage,
    Acta Crystallographica Section E 64, i13 (2008)

Band structure with spin-orbit coupling