Navigation

HEAS Data Platform · Materials Science Database

Pu2AlAg3

Alexandria ALEX

Alex-ID: agm005683210 · Space group: R-3m (#166)

Basic Information

Formula
Pu2AlAg3
Alex-ID
agm005683210
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
127.76
ų
Cell a
5.5558
Å
Cell b
5.5558
Å
Cell c
5.5558
Å
α angle
62.40
°
β angle
62.40
°
γ angle
62.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2AlAg3
Pu
2.00 · 33.3%
Al
1.00 · 16.7%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.0625
eV/atom
Corrected total energy
-41.3381
eV
Raw total energy
-41.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
16.3672
Total magnetisation
11.8488
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pu2Al3Ag PuAg2

Computed at

2023-08-07 03:39:46.267898

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: agm005683210).

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 agm005683210
data_agm005683210
_cell_length_a     5.55583
_cell_length_b     5.55583
_cell_length_c     5.55583
_cell_angle_alpha  62.40371
_cell_angle_beta   62.40370
_cell_angle_gamma  62.40371
_cell_volume       127.76441
_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 0.37711 0.37711 0.37711 1.00000
  Pu2 Pu 0.62289 0.62289 0.62289 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
Get direct link