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PuSnAu6

Alexandria ALEX

Alex-ID: agm005805896 · Space group: C2/m (#12)

Basic Information

Formula
PuSnAu6
Alex-ID
agm005805896
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.98
ų
Cell a
4.7213
Å
Cell b
5.2071
Å
Cell c
7.8900
Å
α angle
76.76
°
β angle
72.59
°
γ angle
63.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSnAu6
Pu
1.00 · 12.5%
Sn
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.2038
eV/atom
Corrected total energy
-39.6295
eV
Raw total energy
-39.6295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
16.6085
Total magnetisation
5.4059
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

PuAu5 SnAu

Computed at

2023-07-25 03:43:21.836662

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: agm005805896).

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 agm005805896
data_agm005805896
_cell_length_a     4.72129
_cell_length_b     5.20707
_cell_length_c     7.89000
_cell_angle_alpha  76.76378
_cell_angle_beta   72.59242
_cell_angle_gamma  63.04297
_cell_volume       163.97799
_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 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25998 0.83249 0.64762 1.00000
  Au2 Au 0.53185 0.20503 0.73131 1.00000
  Au3 Au 0.25607 0.38539 0.10243 1.00000
  Au4 Au 0.46815 0.79497 0.26869 1.00000
  Au5 Au 0.74002 0.16751 0.35238 1.00000
  Au6 Au 0.74393 0.61461 0.89757 1.00000
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