• Formula : MgCl2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.695
    b = 7.663
    c = 6.084
    α = 103.53
    β = 95.05
    γ = 67.51
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 48
  • Band gap = 2.4906 eV
    Direct Gap = 2.491 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 51247

Band structure with spin-orbit coupling