• Formula : KNb3O8
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.903
    b = 21.16
    c = 3.799
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.7746 eV
    Direct Gap = 2.840 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure du Triniobate(V) de Potassium K Nb~3~ O~8~, un Niobate Lamellaire,
    Acta Crystallographica B (24,1968-38,1982) 38, 2024 (1982)

Band structure with spin-orbit coupling