Navigation

HEAS Data Platform · Materials Science Database

Pu(AlGa)3

Alexandria ALEX

Alex-ID: agm005962703 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
Pu(AlGa)3
Alex-ID
agm005962703
Elements
3
Sites
28
Space group
P2_13 (#198)
Crystal system
cubic
Volume
534.17
ų
Cell a
8.1139
Å
Cell b
8.1139
Å
Cell c
8.1139
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AlGa)3
Pu
4.00 · 14.3%
Al
12.00 · 42.9%
Ga
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.1037
eV/atom
Corrected total energy
-141.5284
eV
Raw total energy
-141.5284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
46.3831
Total magnetisation
23.7575
μB

Additional Information

Prototype ID

AB3C3_201_spg198

Decomposition

Pu(AlGa)2 Al19Ga PuGa3

Computed at

2023-08-04 15:29:32.342515

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: agm005962703).

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 agm005962703
data_agm005962703
_cell_length_a     8.11386
_cell_length_b     8.11386
_cell_length_c     8.11386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.17326
_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 0.02349 0.52349 0.97651 1.00000
  Pu2 Pu 0.97651 0.02349 0.52349 1.00000
  Pu3 Pu 0.47651 0.47651 0.47651 1.00000
  Pu4 Pu 0.52349 0.97651 0.02349 1.00000
  Al1 Al 0.81330 0.31330 0.18670 1.00000
  Al2 Al 0.86933 0.86933 0.86933 1.00000
  Al3 Al 0.86193 0.63807 0.36193 1.00000
  Al4 Al 0.18670 0.81330 0.31330 1.00000
  Al5 Al 0.13807 0.13807 0.13807 1.00000
  Al6 Al 0.36193 0.86193 0.63807 1.00000
  Al7 Al 0.13067 0.36933 0.63067 1.00000
  Al8 Al 0.31330 0.18670 0.81330 1.00000
  Al9 Al 0.63807 0.36193 0.86193 1.00000
  Al10 Al 0.68670 0.68670 0.68670 1.00000
  Al11 Al 0.63067 0.13067 0.36933 1.00000
  Al12 Al 0.36933 0.63067 0.13067 1.00000
  Ga1 Ga 0.68400 0.62794 0.07294 1.00000
  Ga2 Ga 0.87206 0.92706 0.18400 1.00000
  Ga3 Ga 0.07294 0.68400 0.62794 1.00000
  Ga4 Ga 0.12794 0.42706 0.31600 1.00000
  Ga5 Ga 0.31600 0.12794 0.42706 1.00000
  Ga6 Ga 0.18400 0.87206 0.92706 1.00000
  Ga7 Ga 0.92706 0.18400 0.87206 1.00000
  Ga8 Ga 0.37206 0.57294 0.81600 1.00000
  Ga9 Ga 0.42706 0.31600 0.12794 1.00000
  Ga10 Ga 0.62794 0.07294 0.68400 1.00000
  Ga11 Ga 0.81600 0.37206 0.57294 1.00000
  Ga12 Ga 0.57294 0.81600 0.37206 1.00000
Get direct link