• Formula : Na3YCl6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.8558
    b = 7.255
    c = 10.1444
    α = 90.0
    β = 90.869
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 5.2619 eV
    Direct Gap = 5.281 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Trisodium yttrium(III) hexachloride,
    Acta Crystallographica, Section E 60, i72 (2004)

Band structure with spin-orbit coupling