• Formula : LiCl
  • Space Group : Fm-3m (225)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.12952
    b = 5.12952
    c = 5.12952
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 10
  • Band gap = 6.2774 eV
    Direct Gap = 6.277 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Praezisionsbestimmung von Gitterkonstanten hygroskopischer Verbindungen (Li Cl, Na Br).,
    Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der Elementarprozesse, Aufbau der Materie 40, 146 (1938)

Band structure with spin-orbit coupling