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Pu3(PPd)4

Alexandria ALEX

Alex-ID: agm005702425 · Space group: Immm (#71)

Basic Information

Formula
Pu3(PPd)4
Alex-ID
agm005702425
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.53
ų
Cell a
3.8913
Å
Cell b
7.5143
Å
Cell c
7.8554
Å
α angle
118.57
°
β angle
104.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(PPd)4
Pu
3.00 · 27.3%
P
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8812
eV/atom
Corrected total energy
-95.0998
eV
Raw total energy
-95.0998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
27.4527
Total magnetisation
14.6579
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Pu3(PPd)4

Computed at

2023-06-29 23:01:13.368182

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: agm005702425).

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 agm005702425
data_agm005702425
_cell_length_a     3.89129
_cell_length_b     7.51432
_cell_length_c     7.85537
_cell_angle_alpha  118.57390
_cell_angle_beta   104.34046
_cell_angle_gamma  90.00000
_cell_volume       193.52854
_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 0.10803 0.10803 0.21606 1.00000
  Pu2 Pu 0.89197 0.89197 0.78394 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  P1 P 0.22746 0.72746 0.45492 1.00000
  P2 P 0.77254 0.27254 0.54508 1.00000
  P3 P 0.50000 0.77645 1.00000 1.00000
  P4 P 0.50000 0.22355 0.00000 1.00000
  Pd1 Pd 0.32102 0.13245 0.64204 1.00000
  Pd2 Pd 0.67898 0.49042 0.35796 1.00000
  Pd3 Pd 0.67898 0.86755 0.35796 1.00000
  Pd4 Pd 0.32102 0.50958 0.64204 1.00000
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