• Formula : Al2CuCl8
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 6.614
    b = 7.376
    c = 12.319
    α = 90.0
    β = 94.11
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 146
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.655
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cu Al2 Cl8. Darstellung und Kristallstruktur,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 461, 31 (1980)

Band structure with spin-orbit coupling