• Formula : AlICl6
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 6.92
    b = 11.02
    c = 6.11
    α = 90.0
    β = 99.1
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 2.2808 eV
    Direct Gap = 2.316 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26510

Band structure with spin-orbit coupling