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Pu2Np2Se5

Alexandria ALEX

Alex-ID: agm009798640 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pu2Np2Se5
Alex-ID
agm009798640
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.71
ų
Cell a
7.2196
Å
Cell b
7.2196
Å
Cell c
10.1870
Å
α angle
60.85
°
β angle
60.85
°
γ angle
33.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Np2Se5
Pu
2.00 · 22.2%
Np
2.00 · 22.2%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-1.3225
eV/atom
Corrected total energy
-83.9009
eV
Raw total energy
-83.9009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
37.4619
Total magnetisation
19.8723
μB

Additional Information

Prototype ID

A2B2C5_624_spg2

Decomposition

Pu3Se4 Np2Se Np2Se3

Computed at

2024-05-10 15:22:01.316587

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: agm009798640).

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 agm009798640
data_agm009798640
_cell_length_a     7.21963
_cell_length_b     7.21963
_cell_length_c     10.18697
_cell_angle_alpha  60.85082
_cell_angle_beta   60.85082
_cell_angle_gamma  33.24993
_cell_volume       250.70955
_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 0.59776 0.59776 0.60552 1.00000
  Pu2 Pu 0.40224 0.40224 0.39448 1.00000
  Np1 Np 0.79407 0.79407 0.80227 1.00000
  Np2 Np 0.20593 0.20593 0.19773 1.00000
  Se1 Se 0.60822 0.60822 0.10554 1.00000
  Se2 Se 0.39178 0.39178 0.89446 1.00000
  Se3 Se 0.80218 0.80218 0.29843 1.00000
  Se4 Se 0.19782 0.19782 0.70157 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
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