• Formula : Na2Si3O7
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.922
    b = 4.849
    c = 11.567
    α = 90.0
    β = 102.64
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 4.9635 eV
    Direct Gap = 4.964 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Soidium trisilicate: A new high-pressure silicate structure (Na2Si[Si2O7]),
    Physics and Chemistry of Minerals 22, 383 (1995)

Band structure with spin-orbit coupling