• Formula : H5C2NO2
  • Space Group : P2_1 (4)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.0935
    b = 6.274
    c = 5.3847
    α = 90.0
    β = 113.19
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 60
  • Band gap = 5.21 eV
    Direct Gap = 5.309 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    \b-Glycine,
    Acta Crystallographica Section E 58, o634 (2002)

Band structure with spin-orbit coupling