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Pu(Np2U)2

Alexandria ALEX

Alex-ID: agm011290217 · Space group: P-1 (#2)

Basic Information

Formula
Pu(Np2U)2
Alex-ID
agm011290217
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.99
ų
Cell a
5.0291
Å
Cell b
5.5859
Å
Cell c
5.8963
Å
α angle
65.51
°
β angle
71.23
°
γ angle
66.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Np2U)2
Pu
1.00 · 14.3%
Np
4.00 · 57.1%
U
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2696
eV/atom
Formation energy
0.2696
eV/atom
Corrected total energy
-86.7841
eV
Raw total energy
-86.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
-1.0000
Total magnetisation
0.0073
μB

Additional Information

Prototype ID

AB2C4_958_spg69

Decomposition

Pu Np U

Computed at

2024-06-28 06:35:26.233744

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: agm011290217).

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 agm011290217
data_agm011290217
_cell_length_a     5.02910
_cell_length_b     5.58587
_cell_length_c     5.89632
_cell_angle_alpha  65.51052
_cell_angle_beta   71.23409
_cell_angle_gamma  66.73836
_cell_volume       135.98914
_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 0.50000 1.00000
  Np1 Np 0.01011 0.95128 0.21702 1.00000
  Np2 Np 0.98989 0.04872 0.78298 1.00000
  Np3 Np 0.26016 0.31304 0.05199 1.00000
  Np4 Np 0.73984 0.68696 0.94801 1.00000
  U1 U 0.45090 0.68104 0.64671 1.00000
  U2 U 0.54910 0.31896 0.35329 1.00000
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