• Formula : Ga2HCl3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.73
    b = 6.787
    c = 14.508
    α = 90.0
    β = 97.901993
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 3.9594 eV
    Direct Gap = 3.964 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Some Chemical Properties of Monochlorogallane: Decomposition to Gallium(I) Trichlorogallate(III), Ga+[GaCl3H]-, and Other Reactions,
    Inorganic Chemistry 40, 4755 (2001)

Band structure with spin-orbit coupling