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Pu2URu3

Alexandria ALEX

Alex-ID: agm005682046 · Space group: Cmmm (#65)

Basic Information

Formula
Pu2URu3
Alex-ID
agm005682046
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.42
ų
Cell a
3.3339
Å
Cell b
5.8720
Å
Cell c
8.3603
Å
α angle
117.60
°
β angle
66.68
°
γ angle
124.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2URu3
Pu
2.00 · 33.3%
U
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0999
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-68.8871
eV
Raw total energy
-68.8871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.3140
Total magnetisation
10.3080
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Pu2URu3

Computed at

2023-08-29 20:59:09.430287

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: agm005682046).

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 agm005682046
data_agm005682046
_cell_length_a     3.33394
_cell_length_b     5.87204
_cell_length_c     8.36033
_cell_angle_alpha  117.59638
_cell_angle_beta   66.68237
_cell_angle_gamma  124.58688
_cell_volume       117.41809
_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
  Pu1 Pu 0.82891 0.67707 0.35306 1.00000
  Pu2 Pu 0.17109 0.32293 0.64694 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.86569 0.13752 0.27361 1.00000
  Ru3 Ru 0.13431 0.86248 0.72639 1.00000
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