Navigation

HEAS Data Platform · Materials Science Database

PuAl3Ir2

Alexandria ALEX

Alex-ID: agm005704607 · Space group: C2/m (#12)

Basic Information

Formula
PuAl3Ir2
Alex-ID
agm005704607
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.72
ų
Cell a
4.1056
Å
Cell b
8.4664
Å
Cell c
9.9801
Å
α angle
106.55
°
β angle
90.00
°
γ angle
104.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAl3Ir2
Pu
3.00 · 16.7%
Al
9.00 · 50.0%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.6799
eV/atom
Corrected total energy
-142.1098
eV
Raw total energy
-142.1097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
37.0418
Total magnetisation
15.6548
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

PuAlIr Pu2(Al3Ir)3 AlIr

Computed at

2023-08-07 03:52:55.675069

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: agm005704607).

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 agm005704607
data_agm005704607
_cell_length_a     4.10556
_cell_length_b     8.46641
_cell_length_c     9.98015
_cell_angle_alpha  106.55175
_cell_angle_beta   90.00000
_cell_angle_gamma  104.03189
_cell_volume       321.71576
_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 0.16076 0.32153 0.71018 1.00000
  Pu2 Pu 0.83924 0.67847 0.28982 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.04421 0.08843 0.34804 1.00000
  Al2 Al 0.95579 0.91157 0.65196 1.00000
  Al3 Al 0.21494 0.42989 0.39364 1.00000
  Al4 Al 0.78505 0.57011 0.60636 1.00000
  Al5 Al 0.62580 0.25160 0.20572 1.00000
  Al6 Al 0.37420 0.74840 0.79428 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.32247 0.64494 0.03396 1.00000
  Al9 Al 0.67753 0.35506 0.96604 1.00000
  Ir1 Ir 0.18874 0.37749 0.12547 1.00000
  Ir2 Ir 0.81126 0.62251 0.87453 1.00000
  Ir3 Ir 0.46999 0.93998 0.22098 1.00000
  Ir4 Ir 0.53001 0.06002 0.77902 1.00000
  Ir5 Ir 0.36288 0.72577 0.54283 1.00000
  Ir6 Ir 0.63712 0.27423 0.45717 1.00000
Get direct link