• Formula : BiN9
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.5412
    b = 6.8343
    c = 6.9807
    α = 81.645
    β = 67.457
    γ = 83.024
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 120
  • Band gap = 2.0245 eV
    Direct Gap = 2.090 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Solid State Structure of Bi(N3)3, Bi(N3)3.Solvates and the Structural Dynamics in the [Bi(N3)6]3- Anion,
    Inorganic Chemistry 52, 6110 (2013)

Band structure with spin-orbit coupling