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Co2Ir4Rh

Alexandria ALEX

Alex-ID: agm003443545 · Space group: I4/mmm (#139)

Basic Information

Formula
Co2Ir4Rh
Alex-ID
agm003443545
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.48
ų
Cell a
5.1333
Å
Cell b
4.7670
Å
Cell c
5.1333
Å
α angle
117.70
°
β angle
102.49
°
γ angle
62.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ir4Rh
Co
2.00 · 28.6%
Ir
4.00 · 57.1%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2305
eV/atom
Formation energy
0.2166
eV/atom
Corrected total energy
-55.5268
eV
Raw total energy
-55.5268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.6125
Total magnetisation
2.3657
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Ir8Rh Ir5Rh2 Co

Computed at

2022-02-16 21:41:20.147172

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: agm003443545).

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 agm003443545
data_agm003443545
_cell_length_a     5.13334
_cell_length_b     4.76704
_cell_length_c     5.13334
_cell_angle_alpha  117.69827
_cell_angle_beta   102.48629
_cell_angle_gamma  62.30173
_cell_volume       98.47725
_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 0.50001 0.75000 0.49999 1.00000
  Co2 Co 0.49999 0.25000 0.50001 1.00000
  Ir1 Ir 0.60185 0.69895 0.99998 1.00000
  Ir2 Ir 0.39815 0.30105 0.00002 1.00000
  Ir3 Ir 0.99998 0.30105 0.60185 1.00000
  Ir4 Ir 0.00002 0.69895 0.39815 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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