• Formula : CsNb(BO3)2
  • Space Group : Pmn2_1 (31)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.532
    b = 3.992
    c = 9.728
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 3.5447 eV
    Direct Gap = 3.717 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    CsNbOB~2~O~5~: the Basic Structure Type of the Borates <i>AM</i>OB~2~O~5~ (<i>A</i> = K, Rb, Cs, Tl; <i>M</i> = Nb, Ta),
    Acta Crystallographica Section C 51, 1721 (1995)

Band structure with spin-orbit coupling