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YbAl5Ru2

Alexandria ALEX

Alex-ID: agm002249265 · Space group: Immm (#71)

Basic Information

Formula
YbAl5Ru2
Alex-ID
agm002249265
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.85
ų
Cell a
3.7482
Å
Cell b
6.5320
Å
Cell c
6.5320
Å
α angle
71.52
°
β angle
73.30
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbAl5Ru2
Ru
2.00 · 25.0%
Yb
1.00 · 12.5%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.4582
eV/atom
Corrected total energy
-42.4710
eV
Raw total energy
-42.4710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Yb3Al YbAl2 Al2Ru

Computed at

2018-09-16 17:51:15

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: agm002249265).

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 agm002249265
data_agm002249265
_cell_length_a     3.74821
_cell_length_b     6.53203
_cell_length_c     6.53203
_cell_angle_alpha  71.52071
_cell_angle_beta   73.29815
_cell_angle_gamma  73.29815
_cell_volume       141.84925
_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 0.75275 0.74709 0.74709 1.00000
  Ru2 Ru 0.24725 0.25291 0.25291 1.00000
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.65329 0.53938 0.15448 1.00000
  Al3 Al 0.34671 0.46062 0.84552 1.00000
  Al4 Al 0.34671 0.84552 0.46062 1.00000
  Al5 Al 0.65329 0.15448 0.53938 1.00000
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