Navigation

HEAS Data Platform · Materials Science Database

Pu3(SnAu2)2

Alexandria ALEX

Alex-ID: agm005604882 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(SnAu2)2
Alex-ID
agm005604882
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.11
ų
Cell a
4.9867
Å
Cell b
5.8697
Å
Cell c
9.2215
Å
α angle
122.00
°
β angle
90.00
°
γ angle
115.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(SnAu2)2
Pu
3.00 · 33.3%
Sn
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4850
eV/atom
Corrected total energy
-68.4761
eV
Raw total energy
-68.4761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
23.1284
Total magnetisation
16.9480
μB

Additional Information

Prototype ID

A2B3C4_365_spg12

Decomposition

Pu3(SnAu2)2

Computed at

2023-06-28 21:53:34.782300

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: agm005604882).

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 agm005604882
data_agm005604882
_cell_length_a     4.98670
_cell_length_b     5.86968
_cell_length_c     9.22155
_cell_angle_alpha  122.00264
_cell_angle_beta   90.00000
_cell_angle_gamma  115.13703
_cell_volume       198.10983
_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 0.66568 0.33136 0.67009 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.33432 0.66864 0.32991 1.00000
  Sn1 Sn 0.61190 0.22381 0.27901 1.00000
  Sn2 Sn 0.38810 0.77619 0.72099 1.00000
  Au1 Au 0.72027 0.44054 0.05234 1.00000
  Au2 Au 0.27973 0.55946 0.94766 1.00000
  Au3 Au 0.94281 0.88563 0.60728 1.00000
  Au4 Au 0.05719 0.11437 0.39272 1.00000
Get direct link