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Co2Ru

Alexandria ALEX

Alex-ID: agm005515215 · Space group: Pa-3 (#205)

Basic Information

Formula
Co2Ru
Alex-ID
agm005515215
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
172.17
ų
Cell a
5.5631
Å
Cell b
5.5631
Å
Cell c
5.5631
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Ru
Ru
4.00 · 33.3%
Co
8.00 · 66.7%

Energy & Stability

Energy above hull
1.0893
eV/atom
Formation energy
1.0893
eV/atom
Corrected total energy
-81.0214
eV
Raw total energy
-81.0214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7552
Total magnetisation
2.2315
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

Ru Co

Computed at

2023-04-01 22:25:51

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: agm005515215).

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 agm005515215
data_agm005515215
_cell_length_a     5.56308
_cell_length_b     5.56308
_cell_length_c     5.56308
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.16581
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
  Ru4 Ru 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.11263 0.61263 0.88737 1.00000
  Co2 Co 0.11263 0.88737 0.38737 1.00000
  Co3 Co 0.38737 0.11263 0.88737 1.00000
  Co4 Co 0.38737 0.38737 0.38737 1.00000
  Co5 Co 0.61263 0.61263 0.61263 1.00000
  Co6 Co 0.61263 0.88737 0.11263 1.00000
  Co7 Co 0.88737 0.11263 0.61263 1.00000
  Co8 Co 0.88737 0.38737 0.11263 1.00000
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