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Co2Ir3Rh4

Alexandria ALEX

Alex-ID: agm005674611 · Space group: C2/m (#12)

Basic Information

Formula
Co2Ir3Rh4
Alex-ID
agm005674611
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.77
ų
Cell a
3.8032
Å
Cell b
5.9679
Å
Cell c
6.0232
Å
α angle
107.86
°
β angle
108.38
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ir3Rh4
Co
2.00 · 22.2%
Ir
3.00 · 33.3%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
0.0400
eV/atom
Corrected total energy
-69.8764
eV
Raw total energy
-69.8764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.2963
Total magnetisation
3.3583
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

Ir3Rh4 Co

Computed at

2023-06-30 19:33:00.665291

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: agm005674611).

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 agm005674611
data_agm005674611
_cell_length_a     3.80317
_cell_length_b     5.96788
_cell_length_c     6.02317
_cell_angle_alpha  107.86185
_cell_angle_beta   108.37997
_cell_angle_gamma  90.01255
_cell_volume       122.76667
_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 0.66775 0.00172 0.33447 1.00000
  Co2 Co 0.33225 0.99828 0.66553 1.00000
  Ir1 Ir 0.11432 0.67735 0.22870 1.00000
  Ir2 Ir 0.88568 0.32265 0.77130 1.00000
  Ir3 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.44718 0.66971 0.89398 1.00000
  Rh2 Rh 0.22369 0.32408 0.44686 1.00000
  Rh3 Rh 0.55282 0.33029 0.10602 1.00000
  Rh4 Rh 0.77631 0.67592 0.55314 1.00000
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