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Pu2Fe3Pd

Alexandria ALEX

Alex-ID: agm038792091 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Fe3Pd
Alex-ID
agm038792091
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.41
ų
Cell a
5.3515
Å
Cell b
5.3515
Å
Cell c
5.3515
Å
α angle
56.03
°
β angle
56.03
°
γ angle
56.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Fe3Pd
Pu
2.00 · 33.3%
Fe
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2783
eV/atom
Formation energy
0.0925
eV/atom
Corrected total energy
-58.6898
eV
Raw total energy
-58.6898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6417
Total magnetisation
15.5016
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PuPd2 PuFe2

Computed at

2025-04-13 15:59:01

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: agm038792091).

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 agm038792091
data_agm038792091
_cell_length_a     5.35145
_cell_length_b     5.35145
_cell_length_c     5.35145
_cell_angle_alpha  56.03255
_cell_angle_beta   56.03255
_cell_angle_gamma  56.03255
_cell_volume       98.40878
_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 0.37629 0.37629 0.37629 1.00000
  Pu2 Pu 0.62371 0.62371 0.62371 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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