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Al3Co2Ru

Alexandria ALEX

Alex-ID: agm032289342 · Space group: P-3m1 (#164)

Basic Information

Formula
Al3Co2Ru
Alex-ID
agm032289342
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
147.80
ų
Cell a
4.1091
Å
Cell b
4.1091
Å
Cell c
10.1075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Co2Ru
Al
6.00 · 50.0%
Co
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.6318
eV/atom
Corrected total energy
-77.1019
eV
Raw total energy
-77.1019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
6.0453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Al2CoRu Al4Co3Ru

Computed at

2024-11-03 07:38:31.473322

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: agm032289342).

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 agm032289342
data_agm032289342
_cell_length_a     4.10915
_cell_length_b     4.10915
_cell_length_c     10.10754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       147.80176
_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
  Al1 Al 0.33333 0.66667 0.41733 1.00000
  Al2 Al 0.66667 0.33333 0.07986 1.00000
  Al3 Al 0.00000 0.00000 0.75437 1.00000
  Al4 Al 0.00000 0.00000 0.24563 1.00000
  Al5 Al 0.33333 0.66667 0.92014 1.00000
  Al6 Al 0.66667 0.33333 0.58267 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.33333 0.66667 0.16130 1.00000
  Co3 Co 0.66667 0.33333 0.83870 1.00000
  Co4 Co 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.67027 1.00000
  Ru2 Ru 0.66667 0.33333 0.32973 1.00000
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