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Pu(SnAu3)2

Alexandria ALEX

Alex-ID: agm005657322 · Space group: C2/m (#12)

Basic Information

Formula
Pu(SnAu3)2
Alex-ID
agm005657322
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.72
ų
Cell a
6.1473
Å
Cell b
5.7214
Å
Cell c
5.7214
Å
α angle
80.93
°
β angle
83.84
°
γ angle
83.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(SnAu3)2
Pu
1.00 · 11.1%
Sn
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.1958
eV/atom
Corrected total energy
-43.7641
eV
Raw total energy
-43.7641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
19.5137
Total magnetisation
5.4243
μB

Additional Information

Prototype ID

AB2C6_3404_spg12

Decomposition

Pu2Au7 PuAu5 SnAu

Computed at

2023-07-09 14:39:43.861313

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: agm005657322).

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 agm005657322
data_agm005657322
_cell_length_a     6.14726
_cell_length_b     5.72138
_cell_length_c     5.72138
_cell_angle_alpha  80.93059
_cell_angle_beta   83.84148
_cell_angle_gamma  83.84146
_cell_volume       196.72420
_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 0.22344 0.59138 0.59138 1.00000
  Sn2 Sn 0.77656 0.40862 0.40862 1.00000
  Au1 Au 0.21678 0.09905 0.47945 1.00000
  Au2 Au 0.78322 0.90095 0.52055 1.00000
  Au3 Au 0.78322 0.52055 0.90095 1.00000
  Au4 Au 0.50000 0.81573 0.18427 1.00000
  Au5 Au 0.50000 0.18427 0.81573 1.00000
  Au6 Au 0.21678 0.47945 0.09905 1.00000
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