• Formula : H5SeNO3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.066
    b = 5.9587
    c = 6.9337
    α = 70.473
    β = 72.124
    γ = 89.791
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 68
  • Band gap = 4.7987 eV
    Direct Gap = 4.863 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ammonium hydrogenselenate(IV),
    Acta Crystallographica Section E 62, i38 (2006)

Band structure with spin-orbit coupling