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PuPa2Se3

Alexandria ALEX

Alex-ID: agm017408868 · Space group: C2/m (#12)

Basic Information

Formula
PuPa2Se3
Alex-ID
agm017408868
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.10
ų
Cell a
6.9160
Å
Cell b
6.9160
Å
Cell c
7.3568
Å
α angle
81.00
°
β angle
99.00
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPa2Se3
Pu
2.00 · 16.7%
Pa
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.3037
eV/atom
Corrected total energy
-103.2461
eV
Raw total energy
-103.2461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
24.4586
Total magnetisation
8.6774
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

PuPa3Se4 PuSe

Computed at

2025-03-09 06:58:33

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: agm017408868).

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 agm017408868
data_agm017408868
_cell_length_a     6.91597
_cell_length_b     6.91597
_cell_length_c     7.35682
_cell_angle_alpha  80.99583
_cell_angle_beta   99.00417
_cell_angle_gamma  59.90338
_cell_volume       289.09693
_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 0.66642 0.66642 0.00000 1.00000
  Pu2 Pu 0.33358 0.33358 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Pa3 Pa 0.83246 0.83246 0.50000 1.00000
  Pa4 Pa 0.16754 0.16754 0.50000 1.00000
  Se1 Se 0.74944 0.25056 0.24780 1.00000
  Se2 Se 0.25056 0.74944 0.75220 1.00000
  Se3 Se 0.08225 0.58443 0.24704 1.00000
  Se4 Se 0.41557 0.91775 0.24704 1.00000
  Se5 Se 0.58443 0.08225 0.75296 1.00000
  Se6 Se 0.91775 0.41557 0.75296 1.00000
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