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Co3(RuRh)2

Alexandria ALEX

Alex-ID: agm009596185 · Space group: C2/m (#12)

Basic Information

Formula
Co3(RuRh)2
Alex-ID
agm009596185
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.85
ų
Cell a
5.8649
Å
Cell b
5.8649
Å
Cell c
6.3712
Å
α angle
68.69
°
β angle
68.69
°
γ angle
26.22
°

Composition

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

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
0.1234
eV/atom
Corrected total energy
-53.7619
eV
Raw total energy
-53.7619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
10.6748
Total magnetisation
4.6529
μB

Additional Information

Prototype ID

A2B2C3_1652_spg2

Decomposition

RuRh Co

Computed at

2024-03-24 20:52:20.569267

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: agm009596185).

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 agm009596185
data_agm009596185
_cell_length_a     5.86488
_cell_length_b     5.86488
_cell_length_c     6.37125
_cell_angle_alpha  68.69441
_cell_angle_beta   68.69441
_cell_angle_gamma  26.22456
_cell_volume       89.84890
_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 0.00000 1.00000
  Co2 Co 0.29091 0.29091 0.13611 1.00000
  Co3 Co 0.70909 0.70909 0.86389 1.00000
  Ru1 Ru 0.14564 0.14564 0.57731 1.00000
  Ru2 Ru 0.85436 0.85436 0.42269 1.00000
  Rh1 Rh 0.42277 0.42277 0.72304 1.00000
  Rh2 Rh 0.57723 0.57723 0.27696 1.00000
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