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Pu4AlSe8

Alexandria ALEX

Alex-ID: agm097699642 · Space group: P3m1 (#156)

Basic Information

Formula
Pu4AlSe8
Alex-ID
agm097699642
Elements
3
Sites
13
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
404.75
ų
Cell a
8.4333
Å
Cell b
8.4333
Å
Cell c
6.5714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4AlSe8
Pu
4.00 · 30.8%
Al
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-1.2344
eV/atom
Corrected total energy
-105.0459
eV
Raw total energy
-105.0459
eV

Electronic Structure

Indirect band gap
0.0160
eV
Direct band gap
0.0177
eV
DOS at Fermi level
46.0486
Total magnetisation
19.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

PuSe2 Pu3Se4 Al2Se3

Computed at

2025-06-02 09:10:28

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: agm097699642).

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 agm097699642
data_agm097699642
_cell_length_a     8.43334
_cell_length_b     8.43334
_cell_length_c     6.57144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       404.75378
_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 0.49542 0.50458 0.99390 1.00000
  Pu2 Pu 0.49542 0.99084 0.99390 1.00000
  Pu3 Pu 0.00916 0.50458 0.99390 1.00000
  Pu4 Pu 0.00000 0.00000 0.03543 1.00000
  Al1 Al 0.66667 0.33333 0.38962 1.00000
  Se1 Se 0.68379 0.84189 0.78969 1.00000
  Se2 Se 0.66667 0.33333 0.75356 1.00000
  Se3 Se 0.15811 0.84189 0.78969 1.00000
  Se4 Se 0.15811 0.31621 0.78969 1.00000
  Se5 Se 0.82112 0.64224 0.25704 1.00000
  Se6 Se 0.82112 0.17888 0.25704 1.00000
  Se7 Se 0.33333 0.66667 0.22279 1.00000
  Se8 Se 0.35776 0.17888 0.25704 1.00000
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