• Formula : MgSO4
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.174713
    b = 7.87563
    c = 6.49517
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 5.931 eV
    Direct Gap = 5.983 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures and thermal expansion of \a-MgSO~4~ and \b-MgSO~4~ from 4.2 to 300K by neutron powder diffraction,
    Journal of Applied Crystallography 40, 761 (2007)

Band structure with spin-orbit coupling