• Formula : AlClO
  • Space Group : Pmmn (59)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.62
    b = 3.61
    c = 7.67
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 32
  • Band gap = 3.5066 eV
    Direct Gap = 3.673 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Second edition. Interscience Publishers, New York, New York,
    Crystal Structures 1, 296 (1963)

Band structure with spin-orbit coupling