• Formula : Na2SeO3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.9089
    b = 10.0072
    c = 6.8535
    α = 90.0
    β = 91.11
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 168
  • Band gap = 4.4238 eV
    Direct Gap = 4.459 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Sodium selenite, Na2SeO3,
    Acta Crystallographica, Section E 58, i103 (2002)

Band structure with spin-orbit coupling