• Formula : Ti3Co5B2
  • Space Group : P4/mbm (127)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.489
    b = 8.489
    c = 3.038
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 254
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.990
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Ti3 Co5 B2,
    Zhurnal Strukturnoi Khimii (Issue-No. from 1981) 12, 458 (1971)

Band structure with spin-orbit coupling