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Sr3PuAl8

Alexandria ALEX

Alex-ID: agm003587429 · Space group: R3m (#160)

Basic Information

Formula
Sr3PuAl8
Alex-ID
agm003587429
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
272.41
ų
Cell a
5.7724
Å
Cell b
5.7724
Å
Cell c
10.0112
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3PuAl8
Sr
3.00 · 25.0%
Pu
1.00 · 8.3%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.2365
eV/atom
Corrected total energy
-52.2027
eV
Raw total energy
-52.2027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
18.2438
Total magnetisation
5.7615
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Sr5Al9 PuAl3 PuAl2

Computed at

2022-04-03 08:36:15.578916

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: agm003587429).

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 agm003587429
data_agm003587429
_cell_length_a     5.77239
_cell_length_b     5.77239
_cell_length_c     10.01120
_cell_angle_alpha  73.24400
_cell_angle_beta   73.24400
_cell_angle_gamma  60.00000
_cell_volume       272.41010
_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
  Sr1 Sr 0.37491 0.37491 0.87528 1.00000
  Sr2 Sr 0.99886 0.99886 0.00343 1.00000
  Sr3 Sr 0.50074 0.50074 0.49779 1.00000
  Pu1 Pu 0.87524 0.87524 0.37429 1.00000
  Al1 Al 0.93497 0.43567 0.19370 1.00000
  Al2 Al 0.44355 0.93737 0.68171 1.00000
  Al3 Al 0.43567 0.43567 0.19370 1.00000
  Al4 Al 0.93737 0.93737 0.68171 1.00000
  Al5 Al 0.18822 0.18822 0.43535 1.00000
  Al6 Al 0.68746 0.68746 0.93763 1.00000
  Al7 Al 0.43567 0.93497 0.19370 1.00000
  Al8 Al 0.93737 0.44355 0.68171 1.00000
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