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Co3Ir5

Alexandria ALEX

Alex-ID: agm010055147 · Space group: P4/mmm (#123)

Basic Information

Formula
Co3Ir5
Alex-ID
agm010055147
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
105.63
ų
Cell a
3.7817
Å
Cell b
3.7817
Å
Cell c
7.3858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Ir5
Co
3.00 · 37.5%
Ir
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
0.0314
eV/atom
Corrected total energy
-65.4251
eV
Raw total energy
-65.4251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
9.0296
Total magnetisation
1.9186
μB

Additional Information

Prototype ID

A3B5_1057_spg65

Decomposition

Ir Co

Computed at

2024-03-11 15:37:53.847286

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010055147).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010055147
data_agm010055147
_cell_length_a     3.78173
_cell_length_b     3.78173
_cell_length_c     7.38578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.62784
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.74246 1.00000
  Ir2 Ir 0.00000 0.50000 0.25754 1.00000
  Ir3 Ir 0.50000 0.00000 0.74246 1.00000
  Ir4 Ir 0.50000 0.00000 0.25754 1.00000
  Ir5 Ir 0.50000 0.50000 0.00000 1.00000
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