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PuFeNi

Alexandria ALEX

Alex-ID: agm005691518 · Space group: Imma (#74)

Basic Information

Formula
PuFeNi
Alex-ID
agm005691518
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
91.54
ų
Cell a
5.0865
Å
Cell b
5.0865
Å
Cell c
5.0865
Å
α angle
88.24
°
β angle
121.88
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuFeNi
Pu
2.00 · 33.3%
Fe
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1862
eV/atom
Corrected total energy
-58.2743
eV
Raw total energy
-58.2743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
12.2526
Total magnetisation
6.1763
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

PuFeNi

Computed at

2023-06-17 08:01:42.066147

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: agm005691518).

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 agm005691518
data_agm005691518
_cell_length_a     5.08648
_cell_length_b     5.08648
_cell_length_c     5.08648
_cell_angle_alpha  88.24013
_cell_angle_beta   121.88414
_cell_angle_gamma  120.16602
_cell_volume       91.53902
_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 0.25000 0.12778 0.87778 1.00000
  Pu2 Pu 0.75000 0.87222 0.12222 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
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