Pu2(P2Pd7)3

Alexandria ALEX

Alex-ID: agm005586271 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Pu2(P2Pd7)3

Alex-ID

agm005586271

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

458.28

Å³

Cell a

8.6540

Cell b

8.6540

Cell c

8.6540

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu2(P2Pd7)3

2.00 · 6.9%

6.00 · 20.7%

21.00 · 72.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5338

eV/atom

Corrected total energy

-185.6526

Raw total energy

-185.6526

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0245

DOS at Fermi level

47.7743

Total magnetisation

10.2210

μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

Pu2(P2Pd7)3

Computed at

2023-06-09 00:51:41.216828

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: agm005586271).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005586271
data_agm005586271
_cell_length_a     8.65398
_cell_length_b     8.65399
_cell_length_c     8.65399
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99997
_cell_angle_gamma  59.99996
_cell_volume       458.28232
_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 0.75000 0.75000 0.75000 1.00000
  Pu2 Pu 0.25000 0.25000 0.25000 1.00000
  P1 P 0.26076 0.73924 0.26076 1.00000
  P2 P 0.73924 0.26076 0.26076 1.00000
  P3 P 0.73924 0.73924 0.26076 1.00000
  P4 P 0.73924 0.26076 0.73924 1.00000
  P5 P 0.26076 0.73924 0.73924 1.00000
  P6 P 0.26076 0.26076 0.73924 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.61414 0.61414 0.15759 1.00000
  Pd3 Pd 0.61414 0.61414 0.61414 1.00000
  Pd4 Pd 0.61414 0.15759 0.61414 1.00000
  Pd5 Pd 0.15759 0.61414 0.61414 1.00000
  Pd6 Pd 0.38586 0.38586 0.84241 1.00000
  Pd7 Pd 0.38586 0.38586 0.38586 1.00000
  Pd8 Pd 0.38586 0.84241 0.38586 1.00000
  Pd9 Pd 0.84241 0.38586 0.38586 1.00000
  Pd10 Pd 0.65570 0.00000 0.34430 1.00000
  Pd11 Pd 0.00000 0.65570 0.34430 1.00000
  Pd12 Pd 1.00000 1.00000 0.34430 1.00000
  Pd13 Pd 0.00000 0.65570 1.00000 1.00000
  Pd14 Pd 0.65570 0.00000 0.00000 1.00000
  Pd15 Pd 0.00000 0.00000 0.65570 1.00000
  Pd16 Pd 1.00000 0.34430 0.00000 1.00000
  Pd17 Pd 1.00000 0.34430 0.65570 1.00000
  Pd18 Pd 0.65570 0.34430 0.00000 1.00000
  Pd19 Pd 0.34430 1.00000 0.65570 1.00000
  Pd20 Pd 0.34430 1.00000 1.00000 1.00000
  Pd21 Pd 0.34430 0.65570 1.00000 1.00000

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