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Sm(PuFe)2

Alexandria ALEX

Alex-ID: agm005960702 · Space group: Cmcm (#63)

Basic Information

Formula
Sm(PuFe)2
Alex-ID
agm005960702
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
211.99
ų
Cell a
5.6910
Å
Cell b
5.6910
Å
Cell c
8.2359
Å
α angle
89.99
°
β angle
89.99
°
γ angle
127.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(PuFe)2
Sm
2.00 · 20.0%
Pu
4.00 · 40.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
0.1825
eV/atom
Corrected total energy
-98.8001
eV
Raw total energy
-98.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
21.4966
Total magnetisation
16.0097
μB

Additional Information

Prototype ID

AB2C2_2659_spg63

Decomposition

SmPuFe2 Pu

Computed at

2023-08-03 18:56:45.143312

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: agm005960702).

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 agm005960702
data_agm005960702
_cell_length_a     5.69099
_cell_length_b     5.69099
_cell_length_c     8.23588
_cell_angle_alpha  89.98586
_cell_angle_beta   89.98586
_cell_angle_gamma  127.36956
_cell_volume       211.98717
_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
  Sm1 Sm 0.92597 0.07403 0.25000 1.00000
  Sm2 Sm 0.07403 0.92597 0.75000 1.00000
  Pu1 Pu 0.35552 0.64425 0.47126 1.00000
  Pu2 Pu 0.64425 0.35552 0.97126 1.00000
  Pu3 Pu 0.64448 0.35575 0.52874 1.00000
  Pu4 Pu 0.35575 0.64448 0.02874 1.00000
  Fe1 Fe 0.60240 0.39760 0.25000 1.00000
  Fe2 Fe 0.79642 0.20358 0.75000 1.00000
  Fe3 Fe 0.20358 0.79642 0.25000 1.00000
  Fe4 Fe 0.39760 0.60240 0.75000 1.00000
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