• Formula : H2C5SN
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 3.809
    b = 7.4518
    c = 8.2086
    α = 87.936
    β = 85.485
    γ = 82.126
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 66
  • Band gap = 1.9486 eV
    Direct Gap = 2.273 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    5,5′-Dicyano-2,2′-bithiophene and 3,3′-dicyanobiphenyl: off-axis rod-like ligands for silver(I),
    CrystEngComm 11, 160 (2009)

Band structure with spin-orbit coupling