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PuAl9Re2

Alexandria ALEX

Alex-ID: agm044831650 · Space group: P6/mmm (#191)

Basic Information

Formula
PuAl9Re2
Alex-ID
agm044831650
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
212.12
ų
Cell a
8.6397
Å
Cell b
8.6397
Å
Cell c
3.2814
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl9Re2
Pu
1.00 · 8.3%
Al
9.00 · 75.0%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-0.1858
eV/atom
Corrected total energy
-75.1679
eV
Raw total energy
-75.1679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2522
Total magnetisation
5.7283
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

Al6Re PuAl3 Al11Re4

Computed at

2025-05-18 10:38:31

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: agm044831650).

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 agm044831650
data_agm044831650
_cell_length_a     8.63969
_cell_length_b     8.63969
_cell_length_c     3.28137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.12043
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.80742 0.61484 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.38516 0.19258 0.50000 1.00000
  Al5 Al 0.19258 0.38516 0.50000 1.00000
  Al6 Al 0.19258 0.80742 0.50000 1.00000
  Al7 Al 0.61484 0.80742 0.50000 1.00000
  Al8 Al 0.00000 0.50000 0.00000 1.00000
  Al9 Al 0.80742 0.19258 0.50000 1.00000
  Re1 Re 0.66667 0.33333 0.00000 1.00000
  Re2 Re 0.33333 0.66667 0.00000 1.00000
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