• Formula : LiH5C5N2O5
  • Space Group : P1 (1)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.9745
    b = 5.3035
    c = 6.7548
    α = 89.733
    β = 102.717
    γ = 99.6012
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 68
  • Band gap = 2.9567 eV
    Direct Gap = 3.022 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lithium orotate monohydrate,
    Acta Crystallographica Section E 57, m103 (2001)

Band structure with spin-orbit coupling