• Formula : Y2Si2O7
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.5
    b = 8.06
    c = 5.02
    α = 90.0
    β = 112.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 2.5668 eV
    Direct Gap = 2.624 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Artificial yttrialite (gamma-phase) - a representative of a new structure type in the rare earth diorthosilicate series,
    Kristallografiya 16, 905 (1971)

Band structure with spin-orbit coupling