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Pu5PaSe8

Alexandria ALEX

Alex-ID: agm006103255 · Space group: I-4 (#82)

Basic Information

Formula
Pu5PaSe8
Alex-ID
agm006103255
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
334.37
ų
Cell a
7.5733
Å
Cell b
7.5733
Å
Cell c
7.5733
Å
α angle
109.51
°
β angle
109.39
°
γ angle
109.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5PaSe8
Pu
5.00 · 35.7%
Pa
1.00 · 7.1%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5275
eV/atom
Corrected total energy
-130.4677
eV
Raw total energy
-130.4677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.3609
Total magnetisation
29.0013
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pu5PaSe8

Computed at

2023-08-11 07:17:52.704488

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: agm006103255).

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 agm006103255
data_agm006103255
_cell_length_a     7.57330
_cell_length_b     7.57330
_cell_length_c     7.57330
_cell_angle_alpha  109.51326
_cell_angle_beta   109.38716
_cell_angle_gamma  109.51328
_cell_volume       334.37398
_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
  Pu1 Pu 0.99633 0.37473 0.12378 1.00000
  Pu2 Pu 0.87622 0.87255 0.25095 1.00000
  Pu3 Pu 0.74905 0.62527 0.62161 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Pu5 Pu 0.37839 0.12745 0.00367 1.00000
  Pa1 Pa 0.25000 0.50000 0.75000 1.00000
  Se1 Se 0.12359 0.74727 0.01963 1.00000
  Se2 Se 0.98037 0.10397 0.72764 1.00000
  Se3 Se 0.77911 0.25171 0.37944 1.00000
  Se4 Se 0.62056 0.39967 0.87228 1.00000
  Se5 Se 0.47261 0.60033 0.22089 1.00000
  Se6 Se 0.62368 0.89603 0.87641 1.00000
  Se7 Se 0.27236 0.25273 0.37632 1.00000
  Se8 Se 0.12772 0.74829 0.52739 1.00000
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