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Pr(Pu3Se4)2

Alexandria ALEX

Alex-ID: agm006050004 · Space group: Fm-3m (#225)

Basic Information

Formula
Pr(Pu3Se4)2
Alex-ID
agm006050004
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
406.22
ų
Cell a
8.3130
Å
Cell b
8.3130
Å
Cell c
8.3130
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Pu3Se4)2
Pr
1.00 · 6.7%
Pu
6.00 · 40.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.5748
eV/atom
Corrected total energy
-142.3227
eV
Raw total energy
-142.3226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
60.1405
Total magnetisation
34.3630
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Pr2Pu3Se5 PuSe Pu3Se4

Computed at

2023-08-31 13:10:04.771150

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: agm006050004).

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 agm006050004
data_agm006050004
_cell_length_a     8.31304
_cell_length_b     8.31305
_cell_length_c     8.31304
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       406.22382
_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
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.00000 0.00000 0.50000 1.00000
  Pu5 Pu 0.00000 0.50000 0.00000 1.00000
  Pu6 Pu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.75000 0.75000 0.75000 1.00000
  Se2 Se 0.25000 0.25000 0.25000 1.00000
  Se3 Se 0.74500 0.25500 0.25500 1.00000
  Se4 Se 0.25500 0.74500 0.74500 1.00000
  Se5 Se 0.25500 0.25500 0.74500 1.00000
  Se6 Se 0.74500 0.74500 0.25500 1.00000
  Se7 Se 0.74500 0.25500 0.74500 1.00000
  Se8 Se 0.25500 0.74500 0.25500 1.00000
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