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La3Y5Ru

Alexandria ALEX

Alex-ID: agm072294588 · Space group: P1 (#1)

Basic Information

Formula
La3Y5Ru
Alex-ID
agm072294588
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
288.04
ų
Cell a
6.3719
Å
Cell b
7.0276
Å
Cell c
7.2576
Å
α angle
69.03
°
β angle
71.67
°
γ angle
82.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Y5Ru
La
3.00 · 33.3%
Y
5.00 · 55.6%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.0444
eV/atom
Corrected total energy
-56.7735
eV
Raw total energy
-56.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
11.0976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1096_spg8

Decomposition

La7Y LaY2 Y3Ru

Computed at

2024-09-25 01:45:43.891334

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: agm072294588).

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 agm072294588
data_agm072294588
_cell_length_a     6.37189
_cell_length_b     7.02756
_cell_length_c     7.25764
_cell_angle_alpha  69.02768
_cell_angle_beta   71.66951
_cell_angle_gamma  82.96513
_cell_volume       288.04342
_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
  La1 La 0.58621 0.18257 0.49472 1.00000
  La2 La 0.57896 0.19114 0.97409 1.00000
  La3 La 0.52283 0.71182 0.90374 1.00000
  Y1 Y 0.52550 0.72335 0.39239 1.00000
  Y2 Y 0.99259 0.48707 0.06605 1.00000
  Y3 Y 0.07215 0.95882 0.63667 1.00000
  Y4 Y 0.01613 0.48430 0.56199 1.00000
  Y5 Y 0.06599 0.95443 0.14798 1.00000
  Ru1 Ru 0.30597 0.31650 0.27146 1.00000
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