• Formula : Li3BN2
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.6435
    b = 4.6435
    c = 5.2592
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 44
  • Band gap = 3.4812 eV
    Direct Gap = 4.061 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High- and low-temperature phases of lithium boron nitride, Li3 B N2: Preparation, phase relation, crystal structure, and ionic conductivity,
    Journal of Solid State Chemistry 71, 1 (1987)

Band structure with spin-orbit coupling