• Formula : Al4CN3O
  • Space Group : Cmc2_1 (36)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.7431
    b = 8.5283
    c = 9.0943
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 74
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.704
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of tetraaluminium trinitride carbide oxide, Al~4~N~3~CO,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 218, 27 (2003)

Band structure with spin-orbit coupling