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Pu4Np2Si3

Alexandria ALEX

Alex-ID: agm005644746 · Space group: C2/c (#15)

Basic Information

Formula
Pu4Np2Si3
Alex-ID
agm005644746
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
356.78
ų
Cell a
7.7744
Å
Cell b
7.7744
Å
Cell c
6.0586
Å
α angle
96.42
°
β angle
96.42
°
γ angle
80.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Np2Si3
Pu
8.00 · 44.4%
Np
4.00 · 22.2%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
-0.0502
eV/atom
Corrected total energy
-199.8593
eV
Raw total energy
-199.8592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
45.0153
Total magnetisation
27.6230
μB

Additional Information

Prototype ID

A2B3C4_309_spg15

Decomposition

Np2Si Pu5Si3 Np

Computed at

2023-07-03 23:47:20.715100

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: agm005644746).

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 agm005644746
data_agm005644746
_cell_length_a     7.77436
_cell_length_b     7.77436
_cell_length_c     6.05858
_cell_angle_alpha  96.42075
_cell_angle_beta   96.42075
_cell_angle_gamma  80.01892
_cell_volume       356.77797
_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 0.01575 0.72566 0.61059 1.00000
  Pu2 Pu 0.27434 0.98425 0.88941 1.00000
  Pu3 Pu 0.98425 0.27434 0.38941 1.00000
  Pu4 Pu 0.72566 0.01575 0.11059 1.00000
  Pu5 Pu 0.79450 0.57712 0.04909 1.00000
  Pu6 Pu 0.42288 0.20550 0.45091 1.00000
  Pu7 Pu 0.20550 0.42288 0.95091 1.00000
  Pu8 Pu 0.57712 0.79450 0.54909 1.00000
  Np1 Np 0.79764 0.52871 0.63736 1.00000
  Np2 Np 0.47129 0.20236 0.86264 1.00000
  Np3 Np 0.20236 0.47129 0.36264 1.00000
  Np4 Np 0.52871 0.79764 0.13736 1.00000
  Si1 Si 0.07041 0.77637 0.10586 1.00000
  Si2 Si 0.22363 0.92959 0.39414 1.00000
  Si3 Si 0.92959 0.22363 0.89414 1.00000
  Si4 Si 0.77637 0.07041 0.60586 1.00000
  Si5 Si 0.45073 0.54927 0.75000 1.00000
  Si6 Si 0.54927 0.45073 0.25000 1.00000
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