• Formula : MgSO9
  • Space Group : R3 (146)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.911
    b = 5.911
    c = 5.911
    α = 96.25
    β = 96.25
    γ = 96.25
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 70
  • Band gap = 0.0 eV
    Direct Gap = 0.003 eV
    Metallicity = 0.521
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Deformation density in magnesium sulfite hexahydrate. _cod_database_code 1100082,
    Acta Crystallographica, Section B 42, 552 (1986)

Band structure with spin-orbit coupling