• Formula : NaYS2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.9604
    b = 3.9604
    c = 19.867
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 32
  • Band gap = 2.241 eV
    Direct Gap = 3.060 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Redetermination of NaGdS~2~, NaLuS~2~ and NaYS~2~,
    Acta Crystallographica Section C 70, 533 (2014)

Band structure with spin-orbit coupling