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Pu6ReRu5

Alexandria ALEX

Alex-ID: agm006135652 · Space group: C2/m (#12)

Basic Information

Formula
Pu6ReRu5
Alex-ID
agm006135652
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.06
ų
Cell a
4.7222
Å
Cell b
6.8130
Å
Cell c
8.2790
Å
α angle
65.88
°
β angle
73.53
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6ReRu5
Re
1.00 · 8.3%
Ru
5.00 · 41.7%
Pu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-144.5579
eV
Raw total energy
-144.5579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
39.6964
Total magnetisation
-7.8612
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Pu Re PuRu

Computed at

2023-09-06 01:14:40.380402

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: agm006135652).

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 agm006135652
data_agm006135652
_cell_length_a     4.72220
_cell_length_b     6.81298
_cell_length_c     8.27899
_cell_angle_alpha  65.87892
_cell_angle_beta   73.52977
_cell_angle_gamma  90.00872
_cell_volume       231.06500
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66178 0.15842 0.67478 1.00000
  Ru2 Ru 0.33322 0.32359 0.33578 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.66678 0.67641 0.66422 1.00000
  Ru5 Ru 0.33822 0.84158 0.32522 1.00000
  Pu1 Pu 0.83270 0.58076 0.33590 1.00000
  Pu2 Pu 0.83469 0.08537 0.33160 1.00000
  Pu3 Pu 0.49609 0.74257 0.00776 1.00000
  Pu4 Pu 0.50391 0.25743 0.99224 1.00000
  Pu5 Pu 0.16531 0.91463 0.66840 1.00000
  Pu6 Pu 0.16730 0.41924 0.66410 1.00000
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