• Formula : H5(CO)3
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.0863
    b = 4.3394
    c = 13.2126
    α = 90.0
    β = 90.147
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 70
  • Band gap = 4.3743 eV
    Direct Gap = 4.379 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Hydrogen bonding in (2<i>R</i>,3<i>R</i>)-(+)-2,3-dimethoxybutanedioic acid [(+)-tartaric acid dimethyl ether],
    Acta Crystallographica Section C 55, 209 (1999)

Band structure with spin-orbit coupling