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PuSnAu11

Alexandria ALEX

Alex-ID: agm005697702 · Space group: C2/m (#12)

Basic Information

Formula
PuSnAu11
Alex-ID
agm005697702
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.29
ų
Cell a
5.5903
Å
Cell b
7.6447
Å
Cell c
7.1407
Å
α angle
81.75
°
β angle
66.96
°
γ angle
68.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSnAu11
Pu
1.00 · 7.7%
Sn
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.0977
eV/atom
Corrected total energy
-55.6556
eV
Raw total energy
-55.6556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
21.7566
Total magnetisation
5.6709
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

PuAu5 SnAu Au

Computed at

2023-06-29 16:27:14.655588

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: agm005697702).

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 agm005697702
data_agm005697702
_cell_length_a     5.59034
_cell_length_b     7.64474
_cell_length_c     7.14072
_cell_angle_alpha  81.75352
_cell_angle_beta   66.95582
_cell_angle_gamma  68.50497
_cell_volume       261.28825
_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 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.29055 0.21017 0.21255 1.00000
  Au2 Au 0.70945 0.78983 0.78745 1.00000
  Au3 Au 0.49690 0.78983 0.21255 1.00000
  Au4 Au 0.50310 0.21017 0.78745 1.00000
  Au5 Au 0.34449 0.66013 0.64747 1.00000
  Au6 Au 0.65551 0.33987 0.35253 1.00000
  Au7 Au 0.00804 0.33987 0.64747 1.00000
  Au8 Au 0.99196 0.66013 0.35253 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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