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PuThSn

Alexandria ALEX

Alex-ID: agm005643178 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PuThSn
Alex-ID
agm005643178
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
175.84
ų
Cell a
4.4986
Å
Cell b
4.4986
Å
Cell c
8.6888
Å
α angle
90.02
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThSn
Pu
2.00 · 33.3%
Th
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.3440
eV/atom
Corrected total energy
-53.5783
eV
Raw total energy
-53.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.1046
Total magnetisation
12.1851
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

Pu2Sn Th5Sn4 Pu

Computed at

2023-06-19 12:41:56.768547

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: agm005643178).

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 agm005643178
data_agm005643178
_cell_length_a     4.49859
_cell_length_b     4.49859
_cell_length_c     8.68880
_cell_angle_alpha  90.02145
_cell_angle_beta   89.97855
_cell_angle_gamma  89.99997
_cell_volume       175.83798
_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 0.74985 0.74985 0.00000 1.00000
  Pu2 Pu 0.25015 0.25015 0.00000 1.00000
  Th1 Th 0.25050 0.74950 0.64805 1.00000
  Th2 Th 0.74950 0.25050 0.35195 1.00000
  Sn1 Sn 0.75050 0.24950 0.72478 1.00000
  Sn2 Sn 0.24950 0.75050 0.27522 1.00000
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