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PuSn2

Alexandria ALEX

Alex-ID: agm002189271 · Space group: I4_1/amd (#141)

Basic Information

Formula
PuSn2
Alex-ID
agm002189271
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
314.13
ų
Cell a
4.5005
Å
Cell b
4.5005
Å
Cell c
15.8358
Å
α angle
98.21
°
β angle
98.21
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSn2
Sn
8.00 · 66.7%
Pu
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.2904
eV/atom
Corrected total energy
-92.8353
eV
Raw total energy
-92.8353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
51.4564
Total magnetisation
22.5511
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

PuSn2

Computed at

2018-09-11 15:46:32

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: agm002189271).

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 agm002189271
data_agm002189271
_cell_length_a     4.50047
_cell_length_b     4.50047
_cell_length_c     15.83581
_cell_angle_alpha  98.21358
_cell_angle_beta   98.21358
_cell_angle_gamma  89.97745
_cell_volume       314.13021
_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
  Sn1 Sn 0.78655 0.03567 0.07152 1.00000
  Sn2 Sn 0.53567 0.28655 0.57152 1.00000
  Sn3 Sn 0.21345 0.96433 0.92848 1.00000
  Sn4 Sn 0.46433 0.71345 0.42848 1.00000
  Sn5 Sn 0.12344 0.37656 0.75000 1.00000
  Sn6 Sn 0.87656 0.62344 0.25000 1.00000
  Sn7 Sn 0.37612 0.12388 0.25000 1.00000
  Sn8 Sn 0.62388 0.87612 0.75000 1.00000
  Pu1 Pu 0.95567 0.20475 0.41125 1.00000
  Pu2 Pu 0.70475 0.45567 0.91125 1.00000
  Pu3 Pu 0.04433 0.79525 0.58875 1.00000
  Pu4 Pu 0.29525 0.54433 0.08875 1.00000
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