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Pr2PuSe3

Alexandria ALEX

Alex-ID: agm058306326 · Space group: P2_1/m (#11)

Basic Information

Formula
Pr2PuSe3
Alex-ID
agm058306326
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
319.99
ų
Cell a
4.2244
Å
Cell b
7.3311
Å
Cell c
10.3324
Å
α angle
89.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2PuSe3
Pr
4.00 · 33.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.7524
eV/atom
Corrected total energy
-89.7722
eV
Raw total energy
-89.7722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
19.2044
Total magnetisation
11.6135
μB

Additional Information

Prototype ID

AB2C3_10_spg63

Decomposition

Pr2PuSe3

Computed at

2024-11-08 22:30:01.510218

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: agm058306326).

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 agm058306326
data_agm058306326
_cell_length_a     4.22436
_cell_length_b     7.33114
_cell_length_c     10.33242
_cell_angle_alpha  89.96068
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.98880
_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 0.75000 0.91702 0.33744 1.00000
  Pr2 Pr 0.25000 0.08298 0.66256 1.00000
  Pr3 Pr 0.75000 0.24985 0.99584 1.00000
  Pr4 Pr 0.25000 0.75015 0.00416 1.00000
  Pu1 Pu 0.75000 0.58337 0.66694 1.00000
  Pu2 Pu 0.25000 0.41663 0.33306 1.00000
  Se1 Se 0.25000 0.42239 0.82749 1.00000
  Se2 Se 0.75000 0.57761 0.17251 1.00000
  Se3 Se 0.75000 0.91107 0.83076 1.00000
  Se4 Se 0.25000 0.08893 0.16924 1.00000
  Se5 Se 0.25000 0.73785 0.50328 1.00000
  Se6 Se 0.75000 0.26215 0.49672 1.00000
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