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Pu(AlSe2)2

Alexandria ALEX

Alex-ID: agm003451695 · Space group: I4/m (#87)

Basic Information

Formula
Pu(AlSe2)2
Alex-ID
agm003451695
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
191.01
ų
Cell a
6.3588
Å
Cell b
6.3588
Å
Cell c
6.3588
Å
α angle
103.71
°
β angle
103.71
°
γ angle
121.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(AlSe2)2
Pu
1.00 · 14.3%
Al
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-0.8763
eV/atom
Corrected total energy
-41.9198
eV
Raw total energy
-41.9198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1341
Total magnetisation
5.9955
μB

Additional Information

Prototype ID

AB2C4_31_spg87

Decomposition

AlSe Pu3Se4 Al2Se3

Computed at

2022-02-15 23:44:59.477315

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: agm003451695).

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 agm003451695
data_agm003451695
_cell_length_a     6.35880
_cell_length_b     6.35880
_cell_length_c     6.35880
_cell_angle_alpha  103.70900
_cell_angle_beta   103.70900
_cell_angle_gamma  121.73684
_cell_volume       191.00776
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.31887 0.15369 0.47256 1.00000
  Se2 Se 0.84631 0.31887 0.16518 1.00000
  Se3 Se 0.15369 0.68113 0.83482 1.00000
  Se4 Se 0.68113 0.84631 0.52744 1.00000
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