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Pu5NpSb6

Alexandria ALEX

Alex-ID: agm006113347 · Space group: C2/m (#12)

Basic Information

Formula
Pu5NpSb6
Alex-ID
agm006113347
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.33
ų
Cell a
4.4220
Å
Cell b
14.6549
Å
Cell c
9.8728
Å
α angle
137.82
°
β angle
102.94
°
γ angle
98.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5NpSb6
Np
1.00 · 8.3%
Sb
6.00 · 50.0%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-0.5034
eV/atom
Corrected total energy
-115.3760
eV
Raw total energy
-115.3760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
77.8516
Total magnetisation
-11.7978
μB

Additional Information

Prototype ID

AB5C6_156_spg12

Decomposition

Np2Sb Pu4Sb3 PuSb2

Computed at

2023-09-06 02:52:48.737387

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: agm006113347).

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 agm006113347
data_agm006113347
_cell_length_a     4.42205
_cell_length_b     14.65489
_cell_length_c     9.87277
_cell_angle_alpha  137.82191
_cell_angle_beta   102.94101
_cell_angle_gamma  98.67791
_cell_volume       366.32771
_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
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.24773 0.08236 0.41309 1.00000
  Sb2 Sb 0.74993 0.58319 0.91669 1.00000
  Sb3 Sb 0.74806 0.24828 0.24780 1.00000
  Sb4 Sb 0.25194 0.75172 0.75220 1.00000
  Sb5 Sb 0.25007 0.41681 0.08331 1.00000
  Sb6 Sb 0.75227 0.91764 0.58691 1.00000
  Pu1 Pu 0.49905 0.16684 0.83127 1.00000
  Pu2 Pu 0.00096 0.33383 0.66809 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.99904 0.66617 0.33191 1.00000
  Pu5 Pu 0.50095 0.83316 0.16873 1.00000
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