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CoRu2

Alexandria ALEX

Alex-ID: agm005503380 · Space group: P-62m (#189)

Basic Information

Formula
CoRu2
Alex-ID
agm005503380
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
119.70
ų
Cell a
6.2486
Å
Cell b
6.2486
Å
Cell c
3.5401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoRu2
Co
3.00 · 33.3%
Ru
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4463
eV/atom
Formation energy
0.4463
eV/atom
Corrected total energy
-73.0093
eV
Raw total energy
-73.0093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9155
Total magnetisation
0.7984
μB

Additional Information

Prototype ID

AB2_6_spg189

Decomposition

Ru Co

Computed at

2023-03-19 12:44:49.415448

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: agm005503380).

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 agm005503380
data_agm005503380
_cell_length_a     6.24861
_cell_length_b     6.24861
_cell_length_c     3.54007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.70444
_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 0.33333 0.66667 0.00000 1.00000
  Co3 Co 0.66667 0.33333 0.00000 1.00000
  Ru1 Ru 0.00000 0.25750 0.00000 1.00000
  Ru2 Ru 0.00000 0.59865 0.50000 1.00000
  Ru3 Ru 0.25750 0.00000 0.00000 1.00000
  Ru4 Ru 0.74250 0.74250 0.00000 1.00000
  Ru5 Ru 0.59865 0.00000 0.50000 1.00000
  Ru6 Ru 0.40135 0.40135 0.50000 1.00000
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