• Formula : K3Na(SeO4)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.906
    b = 5.906
    c = 7.552
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 4.281 eV
    Direct Gap = 4.343 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure determination of the ferroelastic triple-twinned phase of K~3~Na(SeO~4~)~2~ at 291 K and its parent phase at 390 K,
    Acta Crystallographica Section B 49, 826 (1993)

Band structure with spin-orbit coupling