• Formula : AlNCl4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.022
    b = 7.072
    c = 9.257
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 144
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.198
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    X-ray, Raman, infrared, and nuclear magnetic resonance studies of the crystal structure of ammonium tetrachloroaluminate, N H4 Al Cl4 _cod_database_code 1004065,
    Canadian Journal of Chemistry 56, 764 (1978)

Band structure with spin-orbit coupling