• Formula : GaHCl2
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.2022
    b = 11.9315
    c = 9.8978
    α = 90.0
    β = 93.518
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 112
  • Band gap = 5.062 eV
    Direct Gap = 5.206 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Dichlorogallane (HGaCl2)2: Its Molecular Structure and Synthetic Potential,
    Inorganic Chemistry 41, 4770 (2002)

Band structure with spin-orbit coupling