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PuSb3Pb5

Alexandria ALEX

Alex-ID: agm072373337 · Space group: P1 (#1)

Basic Information

Formula
PuSb3Pb5
Alex-ID
agm072373337
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
276.10
ų
Cell a
6.0981
Å
Cell b
6.0926
Å
Cell c
8.7571
Å
α angle
73.25
°
β angle
87.97
°
γ angle
63.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSb3Pb5
Pu
1.00 · 11.1%
Sb
3.00 · 33.3%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.0488
eV/atom
Corrected total energy
-45.6801
eV
Raw total energy
-45.6801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.5998
Total magnetisation
5.4964
μB

Additional Information

Prototype ID

AB3C5_1363_spg8

Decomposition

PuSb2 Pb Sb

Computed at

2024-09-24 22:36:38.819333

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: agm072373337).

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 agm072373337
data_agm072373337
_cell_length_a     6.09806
_cell_length_b     6.09256
_cell_length_c     8.75706
_cell_angle_alpha  73.25427
_cell_angle_beta   87.97319
_cell_angle_gamma  63.09450
_cell_volume       276.10261
_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 0.93355 0.27973 0.25365 1.00000
  Sb1 Sb 0.11632 0.49354 0.93371 1.00000
  Sb2 Sb 0.43565 0.26983 0.29158 1.00000
  Sb3 Sb 0.89691 0.81937 0.20294 1.00000
  Pb1 Pb 0.83149 0.94442 0.62057 1.00000
  Pb2 Pb 0.16859 0.27134 0.62299 1.00000
  Pb3 Pb 0.67977 0.31628 0.87392 1.00000
  Pb4 Pb 0.39187 0.86001 0.01828 1.00000
  Pb5 Pb 0.46756 0.68336 0.46368 1.00000
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