• Formula : CsGaCl4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.61
    b = 7.064
    c = 9.339
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 200
  • Band gap = 4.7858 eV
    Direct Gap = 4.786 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Correlation of zero field splittings and site distortions. VII. (Fe Cl4)(-) in Cs Ga Cl4 with crystal structure refinement,
    Zeitschrift fuer Naturforschung, Teil A. Physikalische Chemie, Kosmophysik 39, 1204 (1984)

Band structure with spin-orbit coupling