• Formula : H3C2N
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.4218
    b = 6.1566
    c = 7.6275
    α = 78.726
    β = 81.593
    γ = 72.219
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 64
  • Band gap = 3.0551 eV
    Direct Gap = 3.102 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

Band structure with spin-orbit coupling