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PuSn3

Alexandria ALEX

Alex-ID: agm005542628 · Space group: C2/m (#12)

Basic Information

Formula
PuSn3
Alex-ID
agm005542628
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.23
ų
Cell a
6.0670
Å
Cell b
9.2151
Å
Cell c
10.7444
Å
α angle
145.69
°
β angle
104.60
°
γ angle
102.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSn3
Pu
2.00 · 25.0%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.1903
eV/atom
Corrected total energy
-54.2036
eV
Raw total energy
-54.2036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
17.6804
Total magnetisation
11.7800
μB

Additional Information

Prototype ID

AB3_202_spg12

Decomposition

PuSn3

Computed at

2023-05-29 02:18:34.374259

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: agm005542628).

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 agm005542628
data_agm005542628
_cell_length_a     6.06695
_cell_length_b     9.21508
_cell_length_c     10.74444
_cell_angle_alpha  145.68650
_cell_angle_beta   104.59592
_cell_angle_gamma  102.14138
_cell_volume       210.22976
_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 0.56748 0.30512 0.61839 1.00000
  Pu2 Pu 0.43252 0.69488 0.38161 1.00000
  Sn1 Sn 0.07585 0.81952 0.62226 1.00000
  Sn2 Sn 0.92415 0.18048 0.37774 1.00000
  Sn3 Sn 0.68360 0.90535 0.86097 1.00000
  Sn4 Sn 0.19856 0.42415 0.86274 1.00000
  Sn5 Sn 0.31640 0.09465 0.13903 1.00000
  Sn6 Sn 0.80144 0.57585 0.13726 1.00000
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