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Pu3Pd5

Alexandria ALEX

Alex-ID: agm005286100 · Space group: Cmcm (#63)

Basic Information

Formula
Pu3Pd5
Alex-ID
agm005286100
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
326.22
ų
Cell a
5.8510
Å
Cell b
5.8510
Å
Cell c
9.8099
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Pd5
Pu
6.00 · 37.5%
Pd
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.4856
eV/atom
Corrected total energy
-145.6901
eV
Raw total energy
-145.6900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
71.4052
Total magnetisation
32.1562
μB

Additional Information

Prototype ID

A3B5_67_spg63

Decomposition

PuPd PuPd2

Computed at

2023-05-07 10:58:22.359027

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: agm005286100).

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 agm005286100
data_agm005286100
_cell_length_a     5.85102
_cell_length_b     5.85102
_cell_length_c     9.80986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.74228
_cell_volume       326.22137
_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 0.20243 0.79757 0.00000 1.00000
  Pu2 Pu 0.79757 0.20243 0.50000 1.00000
  Pu3 Pu 0.79757 0.20243 0.00000 1.00000
  Pu4 Pu 0.62760 0.62760 0.25000 1.00000
  Pu5 Pu 0.37240 0.37240 0.75000 1.00000
  Pu6 Pu 0.20243 0.79757 0.50000 1.00000
  Pd1 Pd 0.48660 0.93195 0.75000 1.00000
  Pd2 Pd 0.51340 0.06805 0.25000 1.00000
  Pd3 Pd 0.68454 0.68454 0.54897 1.00000
  Pd4 Pd 0.97368 0.97368 0.75000 1.00000
  Pd5 Pd 0.31546 0.31546 0.04897 1.00000
  Pd6 Pd 0.93195 0.48660 0.75000 1.00000
  Pd7 Pd 0.06805 0.51340 0.25000 1.00000
  Pd8 Pd 0.02632 0.02632 0.25000 1.00000
  Pd9 Pd 0.68454 0.68454 0.95103 1.00000
  Pd10 Pd 0.31546 0.31546 0.45103 1.00000
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