• Formula : H4CN2O
  • Space Group : P-42_1m (113)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 5.578
    b = 5.578
    c = 4.695
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 48
  • Band gap = 5.1355 eV
    Direct Gap = 5.136 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Strukturverfeinerung von Harnstoff mit Neutronenbeugungsdaten bei 60, 123, 293 K und X-N- und X-X (1S2)-Synthesen bei etwa 100 K,
    Zeitschrift fuer Kristallographie (149,1979-) 153, 237 (1980)

Band structure with spin-orbit coupling