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PrSm(PuFe2)2

Alexandria ALEX

Alex-ID: agm032171045 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrSm(PuFe2)2
Alex-ID
agm032171045
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
160.16
ų
Cell a
10.9016
Å
Cell b
10.9016
Å
Cell c
10.9016
Å
α angle
22.06
°
β angle
22.06
°
γ angle
22.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm(PuFe2)2
Pr
1.00 · 12.5%
Sm
1.00 · 12.5%
Pu
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-72.4935
eV
Raw total energy
-72.4935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6175
Total magnetisation
-4.5465
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

PrPuFe2 SmPuFe2

Computed at

2025-07-01 00:56:40

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: agm032171045).

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 agm032171045
data_agm032171045
_cell_length_a     10.90158
_cell_length_b     10.90158
_cell_length_c     10.90158
_cell_angle_alpha  22.05555
_cell_angle_beta   22.05555
_cell_angle_gamma  22.05555
_cell_volume       160.16206
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.24857 0.24857 0.24857 1.00000
  Pu2 Pu 0.75143 0.75143 0.75143 1.00000
  Fe1 Fe 0.59871 0.59871 0.59871 1.00000
  Fe2 Fe 0.10158 0.10158 0.10158 1.00000
  Fe3 Fe 0.89842 0.89842 0.89842 1.00000
  Fe4 Fe 0.40129 0.40129 0.40129 1.00000
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