• Formula : MgSO4
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.5787
    b = 6.6953
    c = 4.7438
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 160
  • Band gap = 5.9674 eV
    Direct Gap = 6.011 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The high-temperature modification of magnesium sulfate (\b-MgSO~4~) from single-crystal data,
    Acta Crystallographica, Section E 63, m172 (2007)

Band structure with spin-orbit coupling