• Formula : H2SO4
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.181
    b = 4.696
    c = 8.563
    α = 90.0
    β = 111.39
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 64
  • Band gap = 6.7617 eV
    Direct Gap = 7.041 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Reinvestigation of Crystalline Sulfuric Acid and Oxonium Hydrogensulfate,
    Acta Crystallographica Section C 52, 2665 (1996)

Band structure with spin-orbit coupling