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Pu5(NpSc)2

Alexandria ALEX

Alex-ID: agm010056970 · Space group: P-1 (#2)

Basic Information

Formula
Pu5(NpSc)2
Alex-ID
agm010056970
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.76
ų
Cell a
5.0950
Å
Cell b
6.4871
Å
Cell c
8.1441
Å
α angle
46.81
°
β angle
83.73
°
γ angle
83.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5(NpSc)2
Pu
5.00 · 55.6%
Np
2.00 · 22.2%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2190
eV/atom
Formation energy
0.2190
eV/atom
Corrected total energy
-108.2328
eV
Raw total energy
-108.2328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
27.0261
Total magnetisation
19.0283
μB

Additional Information

Prototype ID

A2B2C5_489_spg12

Decomposition

Pu Np Sc

Computed at

2024-04-06 14:57:43

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: agm010056970).

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 agm010056970
data_agm010056970
_cell_length_a     5.09496
_cell_length_b     6.48710
_cell_length_c     8.14412
_cell_angle_alpha  46.80746
_cell_angle_beta   83.73159
_cell_angle_gamma  83.35510
_cell_volume       194.75931
_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 0.97561 0.72220 0.51091 1.00000
  Pu2 Pu 0.02439 0.27780 0.48909 1.00000
  Pu3 Pu 0.55251 0.84265 0.74353 1.00000
  Pu4 Pu 0.44749 0.15735 0.25647 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.06504 0.74701 0.88525 1.00000
  Np2 Np 0.93496 0.25299 0.11475 1.00000
  Sc1 Sc 0.52342 0.66809 0.22866 1.00000
  Sc2 Sc 0.47658 0.33191 0.77134 1.00000
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