• Formula : H4CO
  • Space Group : P2_12_12_1 (19)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 4.6469
    b = 4.9285
    c = 9.0403
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 56
  • Band gap = 5.7653 eV
    Direct Gap = 5.781 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Cocrystallization with Acetylene: Molecular Complex with Methanol,
    Crystal Growth & Design 8, 763 (2008)

Band structure with spin-orbit coupling