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Co3(IrRu)2

Alexandria ALEX

Alex-ID: agm010072292 · Space group: C2/m (#12)

Basic Information

Formula
Co3(IrRu)2
Alex-ID
agm010072292
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.73
ų
Cell a
5.8051
Å
Cell b
5.8051
Å
Cell c
6.4609
Å
α angle
68.65
°
β angle
68.65
°
γ angle
26.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3(IrRu)2
Co
3.00 · 42.9%
Ir
2.00 · 28.6%
Ru
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
0.0994
eV/atom
Corrected total energy
-56.9492
eV
Raw total energy
-56.9492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.4738
Total magnetisation
3.0848
μB

Additional Information

Prototype ID

A2B2C3_532_spg12

Decomposition

IrRu Co

Computed at

2024-03-11 16:24:48.530534

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: agm010072292).

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 agm010072292
data_agm010072292
_cell_length_a     5.80512
_cell_length_b     5.80512
_cell_length_c     6.46089
_cell_angle_alpha  68.65374
_cell_angle_beta   68.65374
_cell_angle_gamma  26.38104
_cell_volume       89.72945
_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 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.57071 0.57071 0.77665 1.00000
  Co3 Co 0.42929 0.42929 0.22335 1.00000
  Ir1 Ir 0.86393 0.86393 0.93184 1.00000
  Ir2 Ir 0.13607 0.13607 0.06816 1.00000
  Ru1 Ru 0.71204 0.71204 0.36052 1.00000
  Ru2 Ru 0.28796 0.28796 0.63948 1.00000
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