• Formula : Y2S2O
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.2554
    b = 6.8852
    c = 6.8533
    α = 90.0
    β = 99.629
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 2.5291 eV
    Direct Gap = 2.592 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of D-Y2S3 and Y2OS2,
    European Journal of Solid State and Inorganic Chemistry 29, 1015 (1992)

Band structure with spin-orbit coupling