• Formula : H12C5O4
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.0173
    b = 6.0173
    c = 8.267
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 21
    Total number of electrons per primitive cell = 56
  • Band gap = 5.6597 eV
    Direct Gap = 5.684 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-pressure X-ray diffraction study of pentaerythritol,
    Acta Crystallographica Section B 51, 873 (1995)

Band structure with spin-orbit coupling