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PuSnPd2

Alexandria ALEX

Alex-ID: agm005642672 · Space group: Pnma (#62)

Basic Information

Formula
PuSnPd2
Alex-ID
agm005642672
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
338.45
ų
Cell a
8.3252
Å
Cell b
5.8317
Å
Cell c
6.9711
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSnPd2
Pu
4.00 · 25.0%
Sn
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-0.4458
eV/atom
Corrected total energy
-122.0142
eV
Raw total energy
-122.0142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
39.3008
Total magnetisation
22.4675
μB

Additional Information

Prototype ID

ABC2_1939_spg62

Decomposition

PuSnPd Pu2SnPd3 SnPd2

Computed at

2023-07-13 07:41:30.274659

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: agm005642672).

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 agm005642672
data_agm005642672
_cell_length_a     8.32522
_cell_length_b     5.83170
_cell_length_c     6.97114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99998
_cell_volume       338.45004
_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 0.49122 0.25000 0.93540 1.00000
  Pu2 Pu 0.99122 0.75000 0.56460 1.00000
  Pu3 Pu 0.50878 0.75000 0.06460 1.00000
  Pu4 Pu 0.00878 0.25000 0.43540 1.00000
  Sn1 Sn 0.57940 0.25000 0.38242 1.00000
  Sn2 Sn 0.07940 0.75000 0.11758 1.00000
  Sn3 Sn 0.42060 0.75000 0.61758 1.00000
  Sn4 Sn 0.92060 0.25000 0.88242 1.00000
  Pd1 Pd 0.80075 0.99427 0.17308 1.00000
  Pd2 Pd 0.30075 0.00573 0.32692 1.00000
  Pd3 Pd 0.19925 0.49427 0.82692 1.00000
  Pd4 Pd 0.69925 0.50573 0.67308 1.00000
  Pd5 Pd 0.19925 0.00573 0.82692 1.00000
  Pd6 Pd 0.69925 0.99427 0.67308 1.00000
  Pd7 Pd 0.80075 0.50573 0.17308 1.00000
  Pd8 Pd 0.30075 0.49427 0.32692 1.00000
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