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PuAl11Re

Alexandria ALEX

Alex-ID: agm005704935 · Space group: C2/m (#12)

Basic Information

Formula
PuAl11Re
Alex-ID
agm005704935
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.93
ų
Cell a
5.2716
Å
Cell b
7.0575
Å
Cell c
6.8969
Å
α angle
82.02
°
β angle
67.53
°
γ angle
68.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl11Re
Pu
1.00 · 7.7%
Al
11.00 · 84.6%
Re
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.1743
eV/atom
Corrected total energy
-70.2474
eV
Raw total energy
-70.2474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
12.8092
Total magnetisation
5.5779
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

Al6Re Al12Re PuAl3

Computed at

2023-06-29 14:02:16.012526

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: agm005704935).

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 agm005704935
data_agm005704935
_cell_length_a     5.27161
_cell_length_b     7.05746
_cell_length_c     6.89691
_cell_angle_alpha  82.02349
_cell_angle_beta   67.53174
_cell_angle_gamma  68.70920
_cell_volume       220.93291
_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 0.28702 0.21877 0.21357 1.00000
  Al2 Al 0.71298 0.78123 0.78643 1.00000
  Al3 Al 0.49941 0.78123 0.21357 1.00000
  Al4 Al 0.50059 0.21877 0.78643 1.00000
  Al5 Al 0.36570 0.64141 0.65447 1.00000
  Al6 Al 0.63430 0.35859 0.34553 1.00000
  Al7 Al 0.97983 0.35859 0.65447 1.00000
  Al8 Al 0.02017 0.64141 0.34553 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
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