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Y3AlRu2

Alexandria ALEX

Alex-ID: agm017336509 · Space group: Cmmm (#65)

Basic Information

Formula
Y3AlRu2
Alex-ID
agm017336509
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
253.45
ų
Cell a
7.7971
Å
Cell b
7.7971
Å
Cell c
6.9669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3AlRu2
Y
6.00 · 50.0%
Al
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.3639
eV/atom
Corrected total energy
-87.7395
eV
Raw total energy
-87.7395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.4869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

YAlRu Y2AlRu2 Y5Ru2

Computed at

2025-04-13 12:41:58

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: agm017336509).

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 agm017336509
data_agm017336509
_cell_length_a     7.79706
_cell_length_b     7.79706
_cell_length_c     6.96692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24529
_cell_volume       253.44667
_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
  Y1 Y 0.33745 0.66255 0.73536 1.00000
  Y2 Y 0.00000 0.00000 0.25994 1.00000
  Y3 Y 0.66255 0.33745 0.26464 1.00000
  Y4 Y 0.33745 0.66255 0.26464 1.00000
  Y5 Y 0.66255 0.33745 0.73536 1.00000
  Y6 Y 0.00000 0.00000 0.74006 1.00000
  Al1 Al 0.83290 0.16710 0.00000 1.00000
  Al2 Al 0.16710 0.83290 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.83311 0.16689 0.50000 1.00000
  Ru4 Ru 0.16689 0.83311 0.50000 1.00000
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