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PuTh(SnAu2)2

Alexandria ALEX

Alex-ID: agm033733869 · Space group: R-3m (#166)

Basic Information

Formula
PuTh(SnAu2)2
Alex-ID
agm033733869
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.06
ų
Cell a
8.7888
Å
Cell b
8.7888
Å
Cell c
8.7888
Å
α angle
33.39
°
β angle
33.39
°
γ angle
33.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTh(SnAu2)2
Pu
1.00 · 12.5%
Th
1.00 · 12.5%
Sn
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.5435
eV/atom
Corrected total energy
-47.2177
eV
Raw total energy
-47.2177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
15.5644
Total magnetisation
5.2864
μB

Additional Information

Prototype ID

ABC2D4_898_spg12

Decomposition

ThSnAu2 PuSnAu2

Computed at

2025-01-19 08:16:17

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: agm033733869).

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 agm033733869
data_agm033733869
_cell_length_a     8.78882
_cell_length_b     8.78882
_cell_length_c     8.78882
_cell_angle_alpha  33.38686
_cell_angle_beta   33.38686
_cell_angle_gamma  33.38686
_cell_volume       183.06096
_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
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.25256 0.25256 0.25256 1.00000
  Sn2 Sn 0.74744 0.74744 0.74744 1.00000
  Au1 Au 0.62501 0.62501 0.62501 1.00000
  Au2 Au 0.12434 0.12434 0.12434 1.00000
  Au3 Au 0.87566 0.87566 0.87566 1.00000
  Au4 Au 0.37499 0.37499 0.37499 1.00000
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