• Formula : MgCl2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.641
    b = 3.641
    c = 5.927
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 24
  • Band gap = 5.5256 eV
    Direct Gap = 5.526 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A new layer structure of Mg Cl2 with hexagonal close packing of the chlorine atoms,
    Zeitschrift fuer Kristallographie (149,1979-) 159, 297 (1982)

Band structure with spin-orbit coupling