• Formula : LiH2N
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.04309
    b = 5.04309
    c = 10.2262
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 40
  • Band gap = 3.5285 eV
    Direct Gap = 3.667 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction,
    Journal of the American Chemical Society 129, 1594 (2007)

Band structure with spin-orbit coupling