• Formula : Na4SiO4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.576
    b = 6.191
    c = 8.507
    α = 103.13
    β = 95.5
    γ = 123.72
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 128
  • Band gap = 2.1219 eV
    Direct Gap = 2.136 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The preparation and crystal structure of sodium orthosilicate, Na4 Si O4,
    Journal of Chemical Research (Synopsis) 1981, 274 (1981)

Band structure with spin-orbit coupling