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Pu4UFe12

Alexandria ALEX

Alex-ID: agm099485776 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu4UFe12
Alex-ID
agm099485776
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
259.19
ų
Cell a
7.7112
Å
Cell b
7.7112
Å
Cell c
4.3589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4UFe12
Pu
4.00 · 23.5%
U
1.00 · 5.9%
Fe
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2183
eV/atom
Formation energy
0.1477
eV/atom
Corrected total energy
-167.6578
eV
Raw total energy
-167.6578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
26.2528
Total magnetisation
0.1542
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

U2Fe3 Fe PuFe2

Computed at

2025-04-14 18:43:05

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: agm099485776).

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 agm099485776
data_agm099485776
_cell_length_a     7.71117
_cell_length_b     7.71117
_cell_length_c     4.35888
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.18825
_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 0.24074 0.24074 0.00000 1.00000
  Pu2 Pu 0.75926 0.24074 0.00000 1.00000
  Pu3 Pu 0.24074 0.75926 0.00000 1.00000
  Pu4 Pu 0.75926 0.75926 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.16724 0.50000 1.00000
  Fe2 Fe 0.00000 0.22911 0.50000 1.00000
  Fe3 Fe 0.50000 0.83276 0.50000 1.00000
  Fe4 Fe 0.00000 0.77089 0.50000 1.00000
  Fe5 Fe 0.16724 0.50000 0.50000 1.00000
  Fe6 Fe 0.83276 0.50000 0.50000 1.00000
  Fe7 Fe 0.22911 0.00000 0.50000 1.00000
  Fe8 Fe 0.77089 0.00000 0.50000 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.00000 0.50000 0.00000 1.00000
  Fe11 Fe 0.50000 0.00000 0.00000 1.00000
  Fe12 Fe 0.00000 0.00000 0.00000 1.00000
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