• Formula : H3C2N
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.102
    b = 8.244
    c = 7.97
    α = 90.0
    β = 100.1
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 64
  • Band gap = 7.2294 eV
    Direct Gap = 7.259 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    CH~3~CN: X-ray structural investigation of a unique single crystal. \b \\rightarrow \a phase transition and crystal structure,
    Acta Crystallographica Section B 58, 1005 (2002)

Band structure with spin-orbit coupling