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Pu2Sn4Pd5

Alexandria ALEX

Alex-ID: agm003365636 · Space group: Fmmm (#69)

Basic Information

Formula
Pu2Sn4Pd5
Alex-ID
agm003365636
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
246.09
ų
Cell a
5.7518
Å
Cell b
5.8423
Å
Cell c
8.8912
Å
α angle
80.84
°
β angle
71.13
°
γ angle
60.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Sn4Pd5
Pu
2.00 · 18.2%
Sn
4.00 · 36.4%
Pd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.4149
eV/atom
Corrected total energy
-75.2032
eV
Raw total energy
-75.2032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
34.2581
Total magnetisation
11.5854
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

PuSnPd SnPd SnPd2

Computed at

2022-02-05 11:59:15.724259

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: agm003365636).

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 agm003365636
data_agm003365636
_cell_length_a     5.75185
_cell_length_b     5.84228
_cell_length_c     8.89122
_cell_angle_alpha  80.83810
_cell_angle_beta   71.12792
_cell_angle_gamma  60.51074
_cell_volume       246.09154
_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 0.84204 1.00000 0.31593 1.00000
  Pu2 Pu 0.15796 0.00000 0.68407 1.00000
  Sn1 Sn 0.47006 0.31347 0.74640 1.00000
  Sn2 Sn 0.52994 0.68653 0.25360 1.00000
  Sn3 Sn 0.21647 0.31347 0.25360 1.00000
  Sn4 Sn 0.78353 0.68653 0.74640 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.25000 0.50000 0.50000 1.00000
  Pd5 Pd 0.75000 0.50000 0.50000 1.00000
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