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Y3URu4

Alexandria ALEX

Alex-ID: agm003559062 · Space group: Imm2 (#44)

Basic Information

Formula
Y3URu4
Alex-ID
agm003559062
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
176.49
ų
Cell a
6.2778
Å
Cell b
6.2778
Å
Cell c
6.2778
Å
α angle
105.96
°
β angle
97.30
°
γ angle
126.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3URu4
Y
3.00 · 37.5%
U
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1907
eV/atom
Formation energy
-0.2696
eV/atom
Corrected total energy
-69.9379
eV
Raw total energy
-69.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_373_spg44

Decomposition

Y2Ru Y2URu3 YRu2

Computed at

2022-03-23 06:27:24.366692

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: agm003559062).

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 agm003559062
data_agm003559062
_cell_length_a     6.27778
_cell_length_b     6.27778
_cell_length_c     6.27778
_cell_angle_alpha  105.95638
_cell_angle_beta   97.29850
_cell_angle_gamma  126.73078
_cell_volume       176.48633
_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 0.45722 0.24593 0.70315 1.00000
  Y2 Y 0.08383 1.00000 0.08383 1.00000
  Y3 Y 0.45722 0.75407 0.21129 1.00000
  U1 U 0.03081 0.50000 0.53081 1.00000
  Ru1 Ru 0.80196 0.31439 0.11635 1.00000
  Ru2 Ru 0.80196 0.68561 0.48757 1.00000
  Ru3 Ru 0.99679 0.23779 0.75901 1.00000
  Ru4 Ru 0.52122 0.76221 0.75900 1.00000
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