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PuAgP2Pd5

Alexandria ALEX

Alex-ID: agm058552425 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PuAgP2Pd5
Alex-ID
agm058552425
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
146.81
ų
Cell a
4.0976
Å
Cell b
4.0976
Å
Cell c
8.7439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAgP2Pd5
Pu
1.00 · 11.1%
Ag
1.00 · 11.1%
P
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.5426
eV/atom
Corrected total energy
-58.8508
eV
Raw total energy
-58.8508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2252
Total magnetisation
4.9383
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Pu3P4Pd7 Pu(PPd2)2 Pu2(P2Pd7)3 Ag

Computed at

2025-01-21 17:38:59

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: agm058552425).

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 agm058552425
data_agm058552425
_cell_length_a     4.09756
_cell_length_b     4.09756
_cell_length_c     8.74386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.80906
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.12561 1.00000
  P2 P 0.50000 0.50000 0.87439 1.00000
  Pd1 Pd 0.00000 0.50000 0.27076 1.00000
  Pd2 Pd 0.50000 0.00000 0.27076 1.00000
  Pd3 Pd 0.00000 0.50000 0.72924 1.00000
  Pd4 Pd 0.50000 0.00000 0.72924 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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