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Y3(PuFe2)2

Alexandria ALEX

Alex-ID: agm005668598 · Space group: C2/m (#12)

Basic Information

Formula
Y3(PuFe2)2
Alex-ID
agm005668598
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.44
ų
Cell a
4.0141
Å
Cell b
5.7774
Å
Cell c
8.4765
Å
α angle
102.40
°
β angle
90.00
°
γ angle
110.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(PuFe2)2
Y
3.00 · 33.3%
Pu
2.00 · 22.2%
Fe
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-83.0071
eV
Raw total energy
-83.0071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.8367
Total magnetisation
5.7177
μB

Additional Information

Prototype ID

A2B3C4_370_spg12

Decomposition

Y3(PuFe2)2

Computed at

2023-06-27 00:37:34.370326

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: agm005668598).

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 agm005668598
data_agm005668598
_cell_length_a     4.01410
_cell_length_b     5.77739
_cell_length_c     8.47646
_cell_angle_alpha  102.39593
_cell_angle_beta   90.00000
_cell_angle_gamma  110.32822
_cell_volume       179.43972
_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
  Y1 Y 0.37556 0.75112 0.61854 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.62444 0.24888 0.38146 1.00000
  Pu1 Pu 0.32729 0.65458 0.21865 1.00000
  Pu2 Pu 0.67271 0.34542 0.78135 1.00000
  Fe1 Fe 0.73117 0.46234 0.09020 1.00000
  Fe2 Fe 0.08586 0.17173 0.63354 1.00000
  Fe3 Fe 0.91414 0.82827 0.36646 1.00000
  Fe4 Fe 0.26883 0.53766 0.90980 1.00000
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