• Formula : MgS2O7
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.893
    b = 6.9462
    c = 8.2221
    α = 92.454
    β = 94.703
    γ = 106.223
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 128
  • Band gap = 5.9973 eV
    Direct Gap = 5.997 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 426707

Band structure with spin-orbit coupling