• Formula : BaNb6O17
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.62
    b = 21.61
    c = 3.811
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 190
  • Band gap = 0.0 eV
    Direct Gap = 0.012 eV
    Metallicity = 0.670
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ba (Nb3 O8)2 * (H2 O): A novel lamellar niobate _cod_database_code 1001383,
    Materials Research Bulletin 23, 495 (1988)

Band structure with spin-orbit coupling