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Pu3Al7Ir4

Alexandria ALEX

Alex-ID: agm005703350 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Al7Ir4
Alex-ID
agm005703350
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.64
ų
Cell a
4.2241
Å
Cell b
7.9298
Å
Cell c
8.4942
Å
α angle
69.91
°
β angle
75.60
°
γ angle
74.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Al7Ir4
Pu
3.00 · 21.4%
Al
7.00 · 50.0%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.6582
eV/atom
Corrected total energy
-113.8737
eV
Raw total energy
-113.8737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
29.7954
Total magnetisation
15.2604
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

PuAlIr Pu2(Al3Ir)3 AlIr

Computed at

2023-06-29 16:10:11.888632

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: agm005703350).

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 agm005703350
data_agm005703350
_cell_length_a     4.22410
_cell_length_b     7.92979
_cell_length_c     8.49421
_cell_angle_alpha  69.90663
_cell_angle_beta   75.60261
_cell_angle_gamma  74.55320
_cell_volume       253.64346
_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 0.30840 0.18453 0.19867 1.00000
  Pu2 Pu 0.69160 0.81547 0.80133 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.31642 0.84506 0.52210 1.00000
  Al2 Al 0.49246 0.21790 0.79717 1.00000
  Al3 Al 0.84073 0.39164 0.92690 1.00000
  Al4 Al 0.68358 0.15494 0.47790 1.00000
  Al5 Al 0.15927 0.60836 0.07310 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50754 0.78210 0.20283 1.00000
  Ir1 Ir 0.66331 0.45048 0.22290 1.00000
  Ir2 Ir 0.33669 0.54952 0.77710 1.00000
  Ir3 Ir 0.88968 0.88612 0.33451 1.00000
  Ir4 Ir 0.11031 0.11388 0.66549 1.00000
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