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Pu2Fe

Alexandria ALEX

Alex-ID: agm010214547 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu2Fe
Alex-ID
agm010214547
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
110.52
ų
Cell a
4.4584
Å
Cell b
4.9964
Å
Cell c
5.3524
Å
α angle
67.97
°
β angle
89.93
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Fe
Pu
4.00 · 66.7%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
0.1439
eV/atom
Corrected total energy
-73.3898
eV
Raw total energy
-73.3898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.7065
Total magnetisation
1.8717
μB

Additional Information

Prototype ID

AB2_1101_spg4

Decomposition

PuFe2 Pu

Computed at

2024-03-21 03:26:50

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: agm010214547).

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 agm010214547
data_agm010214547
_cell_length_a     4.45837
_cell_length_b     4.99641
_cell_length_c     5.35239
_cell_angle_alpha  67.96992
_cell_angle_beta   89.92919
_cell_angle_gamma  89.95050
_cell_volume       110.52368
_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 0.24990 0.46124 0.68277 1.00000
  Pu2 Pu 0.75006 0.85671 0.72071 1.00000
  Pu3 Pu 0.24994 0.14329 0.27929 1.00000
  Pu4 Pu 0.75010 0.53876 0.31723 1.00000
  Fe1 Fe 0.74981 0.16827 0.01291 1.00000
  Fe2 Fe 0.25019 0.83173 0.98709 1.00000
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