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Co2Ir5Rh2

Alexandria ALEX

Alex-ID: agm009074889 · Space group: C2/m (#12)

Basic Information

Formula
Co2Ir5Rh2
Alex-ID
agm009074889
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.17
ų
Cell a
4.6394
Å
Cell b
4.6394
Å
Cell c
8.0729
Å
α angle
73.45
°
β angle
73.45
°
γ angle
48.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ir5Rh2
Co
2.00 · 22.2%
Ir
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-73.0367
eV
Raw total energy
-73.0367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4973
Total magnetisation
2.4081
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Ir5Rh2 Co

Computed at

2024-05-03 17:14:20.458262

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: agm009074889).

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 agm009074889
data_agm009074889
_cell_length_a     4.63935
_cell_length_b     4.63935
_cell_length_c     8.07289
_cell_angle_alpha  73.45071
_cell_angle_beta   73.45071
_cell_angle_gamma  48.25907
_cell_volume       123.17472
_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 0.66679 0.66679 0.10644 1.00000
  Co2 Co 0.33321 0.33321 0.89356 1.00000
  Ir1 Ir 0.66721 0.66721 0.78394 1.00000
  Ir2 Ir 0.33279 0.33279 0.21606 1.00000
  Ir3 Ir 0.99714 0.99714 0.67389 1.00000
  Ir4 Ir 0.00286 0.00286 0.32611 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66569 0.66569 0.44246 1.00000
  Rh2 Rh 0.33431 0.33431 0.55754 1.00000
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