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YRu3

Alexandria ALEX

Alex-ID: agm005489107 · Space group: Pm-3n (#223)

Basic Information

Formula
YRu3
Alex-ID
agm005489107
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
137.05
ų
Cell a
5.1558
Å
Cell b
5.1558
Å
Cell c
5.1558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YRu3
Y
2.00 · 25.0%
Ru
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6644
eV/atom
Formation energy
0.4296
eV/atom
Corrected total energy
-65.1447
eV
Raw total energy
-65.1447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1461
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

YRu2 Ru

Computed at

2023-03-19 05:04:52.326897

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: agm005489107).

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 agm005489107
data_agm005489107
_cell_length_a     5.15579
_cell_length_b     5.15579
_cell_length_c     5.15579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.05195
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.25000 0.50000 1.00000
  Ru2 Ru 0.00000 0.75000 0.50000 1.00000
  Ru3 Ru 0.25000 0.50000 0.00000 1.00000
  Ru4 Ru 0.50000 0.00000 0.25000 1.00000
  Ru5 Ru 0.50000 0.00000 0.75000 1.00000
  Ru6 Ru 0.75000 0.50000 0.00000 1.00000
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