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Pu(Ag3Pd)2

Alexandria ALEX

Alex-ID: agm097779666 · Space group: P2/m (#10)

Basic Information

Formula
Pu(Ag3Pd)2
Alex-ID
agm097779666
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
176.29
ų
Cell a
6.1896
Å
Cell b
4.2585
Å
Cell c
6.6963
Å
α angle
90.00
°
β angle
92.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Ag3Pd)2
Pu
1.00 · 11.1%
Ag
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-42.3091
eV
Raw total energy
-42.3091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.8227
Total magnetisation
5.3429
μB

Additional Information

Prototype ID

AB2C6_6319_spg6

Decomposition

PuPd2 Ag

Computed at

2025-04-07 05:49:15

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: agm097779666).

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 agm097779666
data_agm097779666
_cell_length_a     6.18958
_cell_length_b     4.25846
_cell_length_c     6.69627
_cell_angle_alpha  89.99979
_cell_angle_beta   92.82027
_cell_angle_gamma  90.00072
_cell_volume       176.28711
_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 0.66649 0.66671 0.19434 1.00000
  Ag1 Ag 0.36873 0.16667 0.81759 1.00000
  Ag2 Ag 0.96466 0.16662 0.57135 1.00000
  Ag3 Ag 0.23703 0.66663 0.48261 1.00000
  Ag4 Ag 0.09635 0.66667 0.90633 1.00000
  Ag5 Ag 0.16666 0.16663 0.19448 1.00000
  Ag6 Ag 0.66671 0.66668 0.69443 1.00000
  Pd1 Pd 0.79891 0.16671 0.95015 1.00000
  Pd2 Pd 0.53448 0.16669 0.43872 1.00000
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