• Formula : CrCl3
  • Space Group : P3_212 (153)
    Centrosymmetric : False
    Dimensionality : 2D
  • Structure parameters
    a = 6.017
    b = 6.017
    c = 17.3
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 210
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.594
    Topological Z2 indices ν = ?
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Structure of Chromium Trichloride Cr Cl~3~,
    Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) 74, 363 (1930)

Band structure with spin-orbit coupling