• Formula : K3Nb3(BO6)2
  • Space Group : P31m (157)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.753
    b = 8.753
    c = 3.966
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 2.121 eV
    Direct Gap = 2.252 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~ O~12~ et K~3~ Ta~3~ B~2~ O~12~,
    Acta Crystallographica B (24,1968-38,1982) 33, 1841 (1977)

Band structure with spin-orbit coupling