• Formula : AlCuBr4
  • Space Group : P-42c (112)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.7321
    b = 5.7321
    c = 10.6046
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 84
  • Band gap = 2.2424 eV
    Direct Gap = 2.363 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