• Formula : AlCuCl4
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 12.8388
    b = 7.6455
    c = 6.1264
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 168
  • Band gap = 2.5852 eV
    Direct Gap = 2.585 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    \a- and \b-CuAlCl4: Framework Construction Using Corner-Shared Tetrahedral Metal-Halide Building Blocks,
    Inorganic Chemistry 37, 1341 (1998)

Band structure with spin-orbit coupling