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Pu2Al6Ga

Alexandria ALEX

Alex-ID: agm005668643 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu2Al6Ga
Alex-ID
agm005668643
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
174.42
ų
Cell a
5.8015
Å
Cell b
5.8015
Å
Cell c
5.9840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Al6Ga
Pu
2.00 · 22.2%
Al
6.00 · 66.7%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.2197
eV/atom
Corrected total energy
-56.1439
eV
Raw total energy
-56.1439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
17.6734
Total magnetisation
-11.3604
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Pu3Al7Ga4 PuAl3 Al19Ga

Computed at

2023-07-12 08:11:57.259550

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: agm005668643).

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 agm005668643
data_agm005668643
_cell_length_a     5.80152
_cell_length_b     5.80152
_cell_length_c     5.98401
_cell_angle_alpha  89.99996
_cell_angle_beta   89.99931
_cell_angle_gamma  59.99981
_cell_volume       174.42391
_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 0.66666 0.66667 0.12336 1.00000
  Pu2 Pu 0.33334 0.33333 0.87664 1.00000
  Al1 Al 0.82328 0.82327 0.66592 1.00000
  Al2 Al 0.35345 0.82327 0.66591 1.00000
  Al3 Al 0.82328 0.35344 0.66592 1.00000
  Al4 Al 0.17672 0.17673 0.33408 1.00000
  Al5 Al 0.64655 0.17673 0.33409 1.00000
  Al6 Al 0.17672 0.64656 0.33408 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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