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PuAlSn

Alexandria ALEX

Alex-ID: agm002250776 · Space group: Immm (#71)

Basic Information

Formula
PuAlSn
Alex-ID
agm002250776
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
138.35
ų
Cell a
4.7409
Å
Cell b
5.9746
Å
Cell c
5.9745
Å
α angle
111.23
°
β angle
113.36
°
γ angle
66.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAlSn
Al
2.00 · 33.3%
Sn
2.00 · 33.3%
Pu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.2776
eV/atom
Corrected total energy
-45.8260
eV
Raw total energy
-45.8260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
12.3741
Total magnetisation
11.1634
μB

Additional Information

Prototype ID

ABC_75_spg12

Decomposition

PuSn2 PuAl2

Computed at

2019-01-14 16:26:20

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: agm002250776).

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 agm002250776
data_agm002250776
_cell_length_a     4.74089
_cell_length_b     5.97465
_cell_length_c     5.97454
_cell_angle_alpha  111.23214
_cell_angle_beta   113.35600
_cell_angle_gamma  66.64417
_cell_volume       138.34995
_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
  Al1 Al 0.34998 0.15162 0.34767 1.00000
  Al2 Al 0.65774 0.84390 0.65558 1.00000
  Sn1 Sn 0.68311 0.31843 0.18068 1.00000
  Sn2 Sn 0.32460 0.67708 0.82253 1.00000
  Pu1 Pu 0.00375 0.25268 0.75631 1.00000
  Pu2 Pu 0.00397 0.74283 0.24692 1.00000
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