• Formula : Y2Si2O7
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.8691
    b = 8.96
    c = 4.7168
    α = 90.0
    β = 101.73
    γ = 90.0
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 72
  • Band gap = 4.9676 eV
    Direct Gap = 4.968 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    \b-Y~2~Si~2~O~7~, a new thortveitite-type compound, determined at 100 and 280K,
    Acta Crystallographica Section C 59, i103 (2003)

Band structure with spin-orbit coupling