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Pu2Al3Pd

Alexandria ALEX

Alex-ID: agm031806292 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2Al3Pd
Alex-ID
agm031806292
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.72
ų
Cell a
5.3799
Å
Cell b
5.3799
Å
Cell c
5.3799
Å
α angle
62.28
°
β angle
62.28
°
γ angle
62.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Al3Pd
Pu
2.00 · 33.3%
Al
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.5003
eV/atom
Corrected total energy
-48.0951
eV
Raw total energy
-48.0951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9369
Total magnetisation
10.8872
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

Pu2Al3Pd

Computed at

2025-04-15 03:54:10

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: agm031806292).

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 agm031806292
data_agm031806292
_cell_length_a     5.37994
_cell_length_b     5.37994
_cell_length_c     5.37994
_cell_angle_alpha  62.28353
_cell_angle_beta   62.28353
_cell_angle_gamma  62.28353
_cell_volume       115.72015
_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 0.38005 0.38005 0.38005 1.00000
  Pu2 Pu 0.61995 0.61995 0.61995 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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