• Formula : H6CN4O3
  • Space Group : Pm (6)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 12.686
    b = 7.274
    c = 3.629
    α = 90.0
    β = 120.85
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.173
    Topological Z2 indices ν = (0;100)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Guanidinium nitrate,
    Acta Crystallographica Section C 50, 1161 (1994)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes