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Pu2SnPd6

Alexandria ALEX

Alex-ID: agm005752636 · Space group: C2/m (#12)

Basic Information

Formula
Pu2SnPd6
Alex-ID
agm005752636
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.26
ų
Cell a
5.7598
Å
Cell b
5.7036
Å
Cell c
6.3606
Å
α angle
78.23
°
β angle
90.00
°
γ angle
120.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2SnPd6
Pu
2.00 · 22.2%
Sn
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.4907
eV/atom
Corrected total energy
-68.2403
eV
Raw total energy
-68.2403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
28.9597
Total magnetisation
10.7549
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Pu2SnPd3 Pu8SnPd24 SnPd2

Computed at

2023-07-09 04:31:51.276179

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: agm005752636).

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 agm005752636
data_agm005752636
_cell_length_a     5.75976
_cell_length_b     5.70360
_cell_length_c     6.36064
_cell_angle_alpha  78.23340
_cell_angle_beta   90.00000
_cell_angle_gamma  120.32623
_cell_volume       175.25715
_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 0.64591 0.29182 0.15951 1.00000
  Pu2 Pu 0.35409 0.70818 0.84049 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.86620 0.25817 0.67026 1.00000
  Pd2 Pd 0.86817 0.73634 0.69154 1.00000
  Pd3 Pd 0.39197 0.25817 0.67026 1.00000
  Pd4 Pd 0.13380 0.74183 0.32974 1.00000
  Pd5 Pd 0.13183 0.26366 0.30846 1.00000
  Pd6 Pd 0.60803 0.74183 0.32974 1.00000
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