• Formula : Mg(ClO4)2
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.85705
    b = 8.41719
    c = 7.87301
    α = 90.0
    β = 118.7704
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 6.019 eV
    Direct Gap = 6.019 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Magnesium perchlorate anhydrate, Mg(ClO~4~)~2~, from laboratory X-ray powder data,
    Acta Crystallographica Section C 67, i36 (2011)

Band structure with spin-orbit coupling