• Formula : TiCr2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.932
    b = 4.932
    c = 16.01
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 320
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.951
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Three modifications of Ti Cr2,
    Dopovidi Akademii Nauk Ukrains'koi RSR, Seriya A: Fiziko-Tekhnichni ta Matematichni Nauki 1970, 837 (1970)

Band structure with spin-orbit coupling