Y22Ru
Alexandria ALEXAlex-ID: agm006229822 · Space group: Fd-3m (#227)
Basic Information
Formula
Y22Ru
Alex-ID
agm006229822
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
1,457.18
ų
Cell a
12.7255
Å
Cell b
12.7255
Å
Cell c
12.7255
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y22Ru
Ru
2.00 · 4.3%
Y
44.00 · 95.7%
Energy & Stability
Energy above hull
0.3094
eV/atom
Formation energy
0.2561
eV/atom
Corrected total energy
-291.1476
eV
Raw total energy
-291.1475
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
56.8985
Total magnetisation
1.7533
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
Y3Ru Y
Computed at
2023-11-03 13:36:08
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: agm006229822).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006229822
data_agm006229822
_cell_length_a 12.72553
_cell_length_b 12.72553
_cell_length_c 12.72553
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1457.17716
_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 0.12500 0.62500 0.12500 1.00000
Ru2 Ru 0.87500 0.37500 0.87500 1.00000
Y1 Y 0.31977 0.55781 0.80264 1.00000
Y2 Y 0.31977 0.30264 0.05781 1.00000
Y3 Y 0.05781 0.81977 0.31977 1.00000
Y4 Y 0.80264 0.81977 0.31977 1.00000
Y5 Y 0.31977 0.55781 0.31977 1.00000
Y6 Y 0.31977 0.30264 0.31977 1.00000
Y7 Y 0.80264 0.81977 0.05781 1.00000
Y8 Y 0.05781 0.81977 0.80264 1.00000
Y9 Y 0.80264 0.55781 0.31977 1.00000
Y10 Y 0.05781 0.30264 0.31977 1.00000
Y11 Y 0.31977 0.81977 0.80264 1.00000
Y12 Y 0.31977 0.81977 0.05781 1.00000
Y13 Y 0.68023 0.69736 0.94219 1.00000
Y14 Y 0.68023 0.44219 0.19736 1.00000
Y15 Y 0.94219 0.18023 0.68023 1.00000
Y16 Y 0.19736 0.18023 0.68023 1.00000
Y17 Y 0.68023 0.18023 0.94219 1.00000
Y18 Y 0.68023 0.18023 0.19736 1.00000
Y19 Y 0.19736 0.44219 0.68023 1.00000
Y20 Y 0.94219 0.69736 0.68023 1.00000
Y21 Y 0.19736 0.18023 0.94219 1.00000
Y22 Y 0.94219 0.18023 0.19736 1.00000
Y23 Y 0.68023 0.69736 0.68023 1.00000
Y24 Y 0.68023 0.44219 0.68023 1.00000
Y25 Y 0.48641 0.26359 0.48641 1.00000
Y26 Y 0.76359 0.98641 0.76359 1.00000
Y27 Y 0.76359 0.26359 0.48641 1.00000
Y28 Y 0.48641 0.98641 0.76359 1.00000
Y29 Y 0.48641 0.26359 0.76359 1.00000
Y30 Y 0.76359 0.98641 0.48641 1.00000
Y31 Y 0.51359 0.01359 0.23641 1.00000
Y32 Y 0.23641 0.73641 0.51359 1.00000
Y33 Y 0.23641 0.01359 0.23641 1.00000
Y34 Y 0.51359 0.73641 0.51359 1.00000
Y35 Y 0.51359 0.73641 0.23641 1.00000
Y36 Y 0.23641 0.01359 0.51359 1.00000
Y37 Y 0.00000 0.00000 0.00000 1.00000
Y38 Y 0.00000 0.50000 0.50000 1.00000
Y39 Y 0.50000 0.50000 0.00000 1.00000
Y40 Y 0.00000 0.50000 0.00000 1.00000
Y41 Y 0.50000 0.50000 0.50000 1.00000
Y42 Y 0.50000 0.00000 0.00000 1.00000
Y43 Y 0.00000 0.00000 0.50000 1.00000
Y44 Y 0.50000 0.00000 0.50000 1.00000
