• Formula : Na3VS3O
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.6673
    b = 11.9122
    c = 5.8846
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 128
  • Band gap = 1.9108 eV
    Direct Gap = 1.947 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Na~3~VOS~3~,
    Acta Crystallographica, Section E 60, i6 (2004)

Band structure with spin-orbit coupling