• Formula : H3C2N
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 6.0717
    b = 5.2319
    c = 7.7779
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 32
  • Band gap = 7.2799 eV
    Direct Gap = 7.387 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Supramolecular reaction between pressure-frozen acetonitrile phases alpha and beta.,
    The journal of physical chemistry. B 112, 7183 (2008)

Band structure with spin-orbit coupling