Navigation

HEAS Data Platform · Materials Science Database

PuU5Ru3

Alexandria ALEX

Alex-ID: agm012644079 · Space group: P2/m (#10)

Basic Information

Formula
PuU5Ru3
Alex-ID
agm012644079
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
321.92
ų
Cell a
4.6324
Å
Cell b
8.7280
Å
Cell c
8.4780
Å
α angle
110.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU5Ru3
Pu
2.00 · 11.1%
U
10.00 · 55.6%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.1572
eV/atom
Corrected total energy
-200.0297
eV
Raw total energy
-200.0297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
35.5677
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB3C5_548_spg2

Decomposition

PuURu U2Ru

Computed at

2024-09-13 12:59:57.412285

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: agm012644079).

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 agm012644079
data_agm012644079
_cell_length_a     4.63241
_cell_length_b     8.72801
_cell_length_c     8.47800
_cell_angle_alpha  110.09313
_cell_angle_beta   90.00412
_cell_angle_gamma  90.00379
_cell_volume       321.91669
_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 0.00005 0.19833 0.16381 1.00000
  Pu2 Pu 0.99995 0.80167 0.83619 1.00000
  U1 U 0.50025 0.66505 0.33198 1.00000
  U2 U 0.50010 0.99577 0.33199 1.00000
  U3 U 0.00005 0.89067 0.15898 1.00000
  U4 U 0.00020 0.48527 0.16602 1.00000
  U5 U 0.99980 0.51473 0.83398 1.00000
  U6 U 0.99995 0.10933 0.84102 1.00000
  U7 U 0.50005 0.69949 0.68057 1.00000
  U8 U 0.49990 0.00423 0.66801 1.00000
  U9 U 0.49975 0.33495 0.66802 1.00000
  U10 U 0.49995 0.30051 0.31943 1.00000
  Ru1 Ru 0.99990 0.17369 0.52278 1.00000
  Ru2 Ru 0.49992 0.67346 0.01715 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  Ru4 Ru 0.00000 0.50000 0.50000 1.00000
  Ru5 Ru 0.00010 0.82631 0.47722 1.00000
  Ru6 Ru 0.50008 0.32654 0.98285 1.00000
Get direct link