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Pu5Pd6Pb

Alexandria ALEX

Alex-ID: agm003678026 · Space group: Immm (#71)

Basic Information

Formula
Pu5Pd6Pb
Alex-ID
agm003678026
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
260.60
ų
Cell a
5.1490
Å
Cell b
8.4022
Å
Cell c
8.7034
Å
α angle
61.14
°
β angle
72.80
°
γ angle
52.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Pd6Pb
Pu
5.00 · 41.7%
Pd
6.00 · 50.0%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.3657
eV/atom
Corrected total energy
-110.9136
eV
Raw total energy
-110.9136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
52.0552
Total magnetisation
27.4979
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PuPd Pu2Pd2Pb PuPd2

Computed at

2022-04-10 05:07:07.931583

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: agm003678026).

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 agm003678026
data_agm003678026
_cell_length_a     5.14896
_cell_length_b     8.40223
_cell_length_c     8.70344
_cell_angle_alpha  61.13837
_cell_angle_beta   72.79551
_cell_angle_gamma  52.20974
_cell_volume       260.59971
_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 0.50000 0.15510 0.68981 1.00000
  Pu2 Pu 0.00000 0.32340 0.35321 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 1.00000 0.67660 0.64679 1.00000
  Pu5 Pu 0.50000 0.84490 0.31019 1.00000
  Pd1 Pd 0.73463 0.09826 0.33433 1.00000
  Pd2 Pd 0.26537 0.56742 0.33433 1.00000
  Pd3 Pd 0.22215 0.27756 0.00000 1.00000
  Pd4 Pd 0.77785 0.72244 1.00000 1.00000
  Pd5 Pd 0.73463 0.43258 0.66567 1.00000
  Pd6 Pd 0.26537 0.90174 0.66567 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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