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Pu(Al2Fe)4

Alexandria ALEX

Alex-ID: agm098064754 · Space group: Pm (#6)

Basic Information

Formula
Pu(Al2Fe)4
Alex-ID
agm098064754
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
195.71
ų
Cell a
7.7701
Å
Cell b
4.0018
Å
Cell c
7.1566
Å
α angle
90.00
°
β angle
118.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Al2Fe)4
Pu
1.00 · 7.7%
Al
8.00 · 61.5%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2018
eV/atom
Formation energy
-0.1522
eV/atom
Corrected total energy
-80.1256
eV
Raw total energy
-80.1256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
13.3302
Total magnetisation
-3.8256
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Pu(Al2Fe)4

Computed at

2025-06-02 08:51:38

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: agm098064754).

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 agm098064754
data_agm098064754
_cell_length_a     7.77009
_cell_length_b     4.00183
_cell_length_c     7.15661
_cell_angle_alpha  90.00000
_cell_angle_beta   118.42386
_cell_angle_gamma  90.00000
_cell_volume       195.70581
_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 0.83945 0.50000 0.92197 1.00000
  Al1 Al 0.80781 0.00000 0.23314 1.00000
  Al2 Al 0.41814 0.00000 0.13188 1.00000
  Al3 Al 0.17900 0.00000 0.50362 1.00000
  Al4 Al 0.92123 0.00000 0.66250 1.00000
  Al5 Al 0.27459 0.50000 0.32971 1.00000
  Al6 Al 0.65298 0.50000 0.43323 1.00000
  Al7 Al 0.52028 0.00000 0.83499 1.00000
  Al8 Al 0.22452 0.50000 0.83159 1.00000
  Fe1 Fe 0.09103 0.00000 0.10165 1.00000
  Fe2 Fe 0.60116 0.50000 0.06974 1.00000
  Fe3 Fe 0.49885 0.00000 0.49636 1.00000
  Fe4 Fe 0.97097 0.50000 0.44962 1.00000
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