• Formula : MgH4(ClO5)2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 14.38776
    b = 5.21861
    c = 5.43805
    α = 90.0
    β = 108.1987
    γ = 90.0
  • Number of atoms per primitive cell = 17
    Total number of electrons per primitive cell = 88
  • Band gap = 3.083 eV
    Direct Gap = 3.109 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Determination of the crystal structure of magnesium perchlorate hydrates by X-ray powder diffraction and the charge-flipping method,
    Acta Crystallographica Section B 66, 579 (2010)

Band structure with spin-orbit coupling