• Formula : MoNCl3
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 9.14
    b = 7.67
    c = 8.15
    α = 108.8
    β = 99.3
    γ = 108.6
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 1.7625 eV
    Direct Gap = 1.819 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Molybdaennitridchloride, Mo N Cl3,
    Zeitschrift fuer Anorganische und Allgemeine Chemie 375, 238 (1970)

Band structure with spin-orbit coupling