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Pu4NpU8

Alexandria ALEX

Alex-ID: agm098009745 · Space group: P1 (#1)

Basic Information

Formula
Pu4NpU8
Alex-ID
agm098009745
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.46
ų
Cell a
4.6847
Å
Cell b
8.0937
Å
Cell c
7.9682
Å
α angle
64.48
°
β angle
90.22
°
γ angle
97.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4NpU8
Pu
4.00 · 30.8%
Np
1.00 · 7.7%
U
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
0.1670
eV/atom
Corrected total energy
-158.4029
eV
Raw total energy
-158.4029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
32.9061
Total magnetisation
1.0800
μB

Additional Information

Prototype ID

AB4C8_1788_spg1

Decomposition

Pu Np U

Computed at

2025-06-20 02:48:55

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: agm098009745).

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 agm098009745
data_agm098009745
_cell_length_a     4.68470
_cell_length_b     8.09374
_cell_length_c     7.96819
_cell_angle_alpha  64.47555
_cell_angle_beta   90.21717
_cell_angle_gamma  97.99042
_cell_volume       269.46068
_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 0.89573 0.02583 0.00322 1.00000
  Pu2 Pu 0.05865 0.41664 0.05289 1.00000
  Pu3 Pu 0.06594 0.41039 0.52877 1.00000
  Pu4 Pu 0.93930 0.03714 0.49338 1.00000
  Np1 Np 0.43088 0.17001 0.94279 1.00000
  U1 U 0.38894 0.05876 0.28953 1.00000
  U2 U 0.28129 0.69802 0.13541 1.00000
  U3 U 0.30078 0.70932 0.63978 1.00000
  U4 U 0.38358 0.08574 0.67672 1.00000
  U5 U 0.72339 0.75639 0.32386 1.00000
  U6 U 0.61982 0.37594 0.27768 1.00000
  U7 U 0.67828 0.49198 0.73262 1.00000
  U8 U 0.73343 0.76383 0.90335 1.00000
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