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PuPaSn

Alexandria ALEX

Alex-ID: agm005642475 · Space group: P2_1/m (#11)

Basic Information

Formula
PuPaSn
Alex-ID
agm005642475
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
146.82
ų
Cell a
5.3316
Å
Cell b
5.4424
Å
Cell c
5.9158
Å
α angle
89.99
°
β angle
58.80
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaSn
Pu
2.00 · 33.3%
Pa
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1704
eV/atom
Formation energy
-0.1179
eV/atom
Corrected total energy
-56.3745
eV
Raw total energy
-56.3745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
9.8863
Total magnetisation
11.6899
μB

Additional Information

Prototype ID

ABC_132_spg40

Decomposition

Pa7Sn Pu2Sn PuSn

Computed at

2023-06-18 13:05:57.515227

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: agm005642475).

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 agm005642475
data_agm005642475
_cell_length_a     5.33155
_cell_length_b     5.44239
_cell_length_c     5.91576
_cell_angle_alpha  89.99277
_cell_angle_beta   58.79817
_cell_angle_gamma  89.97424
_cell_volume       146.82368
_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 0.25662 0.75306 0.55201 1.00000
  Pu2 Pu 0.69814 0.25298 0.50374 1.00000
  Pa1 Pa 0.09824 0.25732 0.81603 1.00000
  Pa2 Pa 0.85651 0.75738 0.23974 1.00000
  Sn1 Sn 0.38417 0.25228 0.18053 1.00000
  Sn2 Sn 0.57056 0.75227 0.87523 1.00000
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