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Pu2Al3Ir

Alexandria ALEX

Alex-ID: agm005685394 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2Al3Ir
Alex-ID
agm005685394
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.33
ų
Cell a
5.4894
Å
Cell b
5.4894
Å
Cell c
5.3441
Å
α angle
90.04
°
β angle
120.91
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Al3Ir
Pu
2.00 · 33.3%
Al
3.00 · 50.0%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-0.5174
eV/atom
Corrected total energy
-51.8660
eV
Raw total energy
-51.8660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.7102
Total magnetisation
10.4955
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pu2Al3Ir

Computed at

2023-08-07 03:26:54.127348

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: agm005685394).

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 agm005685394
data_agm005685394
_cell_length_a     5.48939
_cell_length_b     5.48939
_cell_length_c     5.34407
_cell_angle_alpha  90.04030
_cell_angle_beta   120.90602
_cell_angle_gamma  119.95245
_cell_volume       112.32572
_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 0.75557 0.37803 0.13360 1.00000
  Pu2 Pu 0.24443 0.62197 0.86640 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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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