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Y3Ru5

Alexandria ALEX

Alex-ID: agm005493062 · Space group: Cmmm (#65)

Basic Information

Formula
Y3Ru5
Alex-ID
agm005493062
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.12
ų
Cell a
5.7743
Å
Cell b
5.7743
Å
Cell c
4.6472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ru5
Y
3.00 · 37.5%
Ru
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2931
eV/atom
Formation energy
-0.0232
eV/atom
Corrected total energy
-65.9536
eV
Raw total energy
-65.9536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
6.3264
Total magnetisation
1.9064
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

YRu2 Y2Ru

Computed at

2023-03-19 04:56:56.183522

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: agm005493062).

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 agm005493062
data_agm005493062
_cell_length_a     5.77433
_cell_length_b     5.77433
_cell_length_c     4.64721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.43958
_cell_volume       146.11815
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.75398 0.24602 0.50000 1.00000
  Y3 Y 0.24602 0.75398 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.76983 0.76983 0.50000 1.00000
  Ru5 Ru 0.23017 0.23017 0.50000 1.00000
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