Navigation

HEAS Data Platform · Materials Science Database

Pu2Al3Re

Alexandria ALEX

Alex-ID: agm005687077 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Al3Re
Alex-ID
agm005687077
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.60
ų
Cell a
5.4225
Å
Cell b
5.4306
Å
Cell c
5.4433
Å
α angle
90.01
°
β angle
119.85
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Al3Re
Pu
2.00 · 33.3%
Al
3.00 · 50.0%
Re
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.2336
eV/atom
Corrected total energy
-53.7503
eV
Raw total energy
-53.7503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.5897
Total magnetisation
-10.3189
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

AlRe2 PuAl2 Pu

Computed at

2023-08-26 17:51:12.111599

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: agm005687077).

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 agm005687077
data_agm005687077
_cell_length_a     5.42254
_cell_length_b     5.43061
_cell_length_c     5.44327
_cell_angle_alpha  90.01111
_cell_angle_beta   119.84854
_cell_angle_gamma  119.99772
_cell_volume       113.59522
_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 0.74446 0.37245 0.11624 1.00000
  Pu2 Pu 0.25554 0.62755 0.88376 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
Get direct link