• Formula : Cr2P
  • Space Group : Imm2 (44)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.6097
    b = 10.4023
    c = 6.3371
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 198
  • Band gap = 28.0232 eV
    Direct Gap = 0.005 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    La structure cristalline de Cr2 P: Distorsion orthorhombique de la structure hexagonale de type Fe2 P,
    Journal of Solid State Chemistry 123, 306 (1996)

Band structure with spin-orbit coupling