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Al6CoRu5

Alexandria ALEX

Alex-ID: agm006075853 · Space group: Immm (#71)

Basic Information

Formula
Al6CoRu5
Alex-ID
agm006075853
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.51
ų
Cell a
4.2208
Å
Cell b
5.9800
Å
Cell c
7.3028
Å
α angle
114.17
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6CoRu5
Ru
5.00 · 41.7%
Co
1.00 · 8.3%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.6520
eV/atom
Corrected total energy
-83.8008
eV
Raw total energy
-83.8008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8324
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Al6CoRu5

Computed at

2023-08-17 05:02:18.990709

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: agm006075853).

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 agm006075853
data_agm006075853
_cell_length_a     4.22084
_cell_length_b     5.98000
_cell_length_c     7.30284
_cell_angle_alpha  114.16909
_cell_angle_beta   106.79733
_cell_angle_gamma  89.99982
_cell_volume       159.51083
_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 0.66456 0.16456 0.32912 1.00000
  Ru2 Ru 0.33346 0.33346 0.66691 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.66654 0.66654 0.33309 1.00000
  Ru5 Ru 0.33544 0.83544 0.67088 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.83463 0.58644 0.66926 1.00000
  Al2 Al 0.83463 0.08282 0.66926 1.00000
  Al3 Al 0.50000 0.75313 0.00000 1.00000
  Al4 Al 0.50000 0.24687 1.00000 1.00000
  Al5 Al 0.16537 0.91718 0.33074 1.00000
  Al6 Al 0.16537 0.41356 0.33074 1.00000
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