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PuSn6

Alexandria ALEX

Alex-ID: agm005405083 · Space group: Im-3m (#229)

Basic Information

Formula
PuSn6
Alex-ID
agm005405083
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
266.05
ų
Cell a
7.0177
Å
Cell b
7.0177
Å
Cell c
7.0177
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSn6
Pu
1.00 · 14.3%
Sn
6.00 · 85.7%

Energy & Stability

Energy above hull
0.5662
eV/atom
Formation energy
0.3633
eV/atom
Corrected total energy
-35.8059
eV
Raw total energy
-35.8059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4582
Total magnetisation
6.4965
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

PuSn3 Sn

Computed at

2022-12-15 20:00:49.446609

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: agm005405083).

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 agm005405083
data_agm005405083
_cell_length_a     7.01767
_cell_length_b     7.01767
_cell_length_c     7.01767
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       266.04617
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.25000 0.75000 0.50000 1.00000
  Sn2 Sn 0.50000 0.75000 0.25000 1.00000
  Sn3 Sn 0.25000 0.50000 0.75000 1.00000
  Sn4 Sn 0.75000 0.25000 0.50000 1.00000
  Sn5 Sn 0.50000 0.25000 0.75000 1.00000
  Sn6 Sn 0.75000 0.50000 0.25000 1.00000
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