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PuNp2Se3

Alexandria ALEX

Alex-ID: agm005833697 · Space group: Immm (#71)

Basic Information

Formula
PuNp2Se3
Alex-ID
agm005833697
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.04
ų
Cell a
4.1181
Å
Cell b
5.8236
Å
Cell c
7.1290
Å
α angle
114.11
°
β angle
106.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp2Se3
Pu
1.00 · 16.7%
Np
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-1.2072
eV/atom
Corrected total energy
-57.9281
eV
Raw total energy
-57.9281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
25.2560
Total magnetisation
14.5856
μB

Additional Information

Prototype ID

AB2C3_873_spg71

Decomposition

Pu3Se4 Np2Se Np2Se3

Computed at

2023-08-24 21:17:50.175380

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: agm005833697).

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 agm005833697
data_agm005833697
_cell_length_a     4.11814
_cell_length_b     5.82357
_cell_length_c     7.12895
_cell_angle_alpha  114.10722
_cell_angle_beta   106.78805
_cell_angle_gamma  89.99999
_cell_volume       148.03817
_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 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.66621 0.16621 0.33243 1.00000
  Np2 Np 0.33379 0.83379 0.66757 1.00000
  Se1 Se 0.33208 0.33208 0.66417 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.66792 0.66792 0.33583 1.00000
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