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PuFePt

Alexandria ALEX

Alex-ID: agm005696016 · Space group: Imma (#74)

Basic Information

Formula
PuFePt
Alex-ID
agm005696016
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
106.72
ų
Cell a
5.0391
Å
Cell b
5.3444
Å
Cell c
5.3444
Å
α angle
62.99
°
β angle
61.79
°
γ angle
61.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuFePt
Pu
2.00 · 33.3%
Fe
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
-0.3259
eV/atom
Corrected total energy
-59.7205
eV
Raw total energy
-59.7205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
21.0659
Total magnetisation
15.3285
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Fe PuPt

Computed at

2023-06-17 08:02:15.402554

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: agm005696016).

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 agm005696016
data_agm005696016
_cell_length_a     5.03911
_cell_length_b     5.34440
_cell_length_c     5.34440
_cell_angle_alpha  62.99241
_cell_angle_beta   61.78775
_cell_angle_gamma  61.78775
_cell_volume       106.72135
_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 0.87229 0.37768 0.37768 1.00000
  Pu2 Pu 0.12771 0.62232 0.62232 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
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