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Pu3Nb2Fe3

Alexandria ALEX

Alex-ID: agm010024035 · Space group: Immm (#71)

Basic Information

Formula
Pu3Nb2Fe3
Alex-ID
agm010024035
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.18
ų
Cell a
11.3462
Å
Cell b
11.3462
Å
Cell c
11.3462
Å
α angle
164.90
°
β angle
157.40
°
γ angle
27.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Nb2Fe3
Pu
3.00 · 37.5%
Nb
2.00 · 25.0%
Fe
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3114
eV/atom
Formation energy
0.2231
eV/atom
Corrected total energy
-86.7387
eV
Raw total energy
-86.7387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.6828
Total magnetisation
3.6638
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

NbFe2 Nb6Fe7 Pu

Computed at

2024-05-29 04:26:30.376567

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: agm010024035).

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 agm010024035
data_agm010024035
_cell_length_a     11.34623
_cell_length_b     11.34623
_cell_length_c     11.34623
_cell_angle_alpha  164.89860
_cell_angle_beta   157.40177
_cell_angle_gamma  27.29111
_cell_volume       146.18045
_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 0.62510 0.12510 0.50000 1.00000
  Pu2 Pu 0.37490 0.87490 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.22504 0.22504 0.00000 1.00000
  Nb2 Nb 0.77496 0.77496 0.00000 1.00000
  Fe1 Fe 0.12060 0.62060 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.87940 0.37940 0.50000 1.00000
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