• Formula : Ti2ReB2
  • Space Group : P4/mbm (127)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.898
    b = 5.898
    c = 3.189
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 90
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.825
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The systems Ti-Co-B anf Ti-Re-B,
    Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy 7, 452 (1971)

Band structure with spin-orbit coupling