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Pu2Al6Fe

Alexandria ALEX

Alex-ID: agm097486147 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu2Al6Fe
Alex-ID
agm097486147
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
167.14
ų
Cell a
4.4207
Å
Cell b
4.4207
Å
Cell c
8.5526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Al6Fe
Pu
2.00 · 22.2%
Al
6.00 · 66.7%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.2739
eV/atom
Corrected total energy
-62.0650
eV
Raw total energy
-62.0650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7877
Total magnetisation
11.5307
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

PuAl4Fe PuAl2

Computed at

2025-04-06 16:41:12

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: agm097486147).

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 agm097486147
data_agm097486147
_cell_length_a     4.42069
_cell_length_b     4.42069
_cell_length_c     8.55258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.13908
_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 0.00000 0.00000 0.75530 1.00000
  Pu2 Pu 0.00000 0.00000 0.24470 1.00000
  Al1 Al 0.50000 0.50000 0.72019 1.00000
  Al2 Al 0.50000 0.50000 0.27981 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.50000 0.50000 1.00000
  Al5 Al 0.50000 0.00000 0.00000 1.00000
  Al6 Al 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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