• Formula : CrB4
  • Space Group : Immm (71)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7441
    b = 5.4773
    c = 2.8659
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 26
  • Band gap = 0.0 eV
    Direct Gap = 0.015 eV
    Metallicity = 0.101
    Topological Z2 indices ν = (1;111)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of Cr B4,
    Acta Chemica Scandinavica (1-27,1973-42,1988) 22, 3103 (1968)

Band structure with spin-orbit coupling