• Formula : MgH2SO5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.891
    b = 7.624
    c = 7.645
    α = 90.0
    β = 117.683
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 96
  • Band gap = 5.8055 eV
    Direct Gap = 5.806 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Affinement de la structure de la Kieserite Mg (S O4) (H2 O),
    Bulletin de la Societe Chimique de France (Vol=Year) 1970, 4243 (1970)

Band structure with spin-orbit coupling