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Pr8Sm3Pu

Alexandria ALEX

Alex-ID: agm006014650 · Space group: I-42m (#121)

Basic Information

Formula
Pr8Sm3Pu
Alex-ID
agm006014650
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
457.68
ų
Cell a
8.5645
Å
Cell b
8.5645
Å
Cell c
8.5645
Å
α angle
93.80
°
β angle
117.83
°
γ angle
117.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Sm3Pu
Pr
8.00 · 66.7%
Sm
3.00 · 25.0%
Pu
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5144
eV/atom
Formation energy
0.5132
eV/atom
Corrected total energy
-60.6155
eV
Raw total energy
-60.6155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
19.2160
Total magnetisation
5.0315
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

Pr PrSm4 Pu

Computed at

2023-09-08 18:53:04.597394

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: agm006014650).

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 agm006014650
data_agm006014650
_cell_length_a     8.56448
_cell_length_b     8.56448
_cell_length_c     8.56448
_cell_angle_alpha  93.79958
_cell_angle_beta   117.83110
_cell_angle_gamma  117.83109
_cell_volume       457.68325
_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 0.47244 0.21485 0.21485 1.00000
  Pr2 Pr 0.52756 0.74241 0.74241 1.00000
  Pr3 Pr 1.00000 0.78515 0.25759 1.00000
  Pr4 Pr 1.00000 0.25759 0.78515 1.00000
  Pr5 Pr 0.24832 0.36174 0.36174 1.00000
  Pr6 Pr 0.75168 0.11342 0.11342 1.00000
  Pr7 Pr 1.00000 0.63826 0.88658 1.00000
  Pr8 Pr 0.00000 0.88658 0.63826 1.00000
  Sm1 Sm 0.50000 0.75000 0.25000 1.00000
  Sm2 Sm 0.50000 0.25000 0.75000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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