Pu(Pa2Pd)3

Alexandria ALEX

Alex-ID: agm005993629 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Pu(Pa2Pd)3

Alex-ID

agm005993629

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

462.93

Å³

Cell a

8.1091

Cell b

7.3442

Cell c

7.7853

α angle

90.00

β angle

93.20

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu(Pa2Pd)3

2.00 · 10.0%

12.00 · 60.0%

6.00 · 30.0%

Energy & Stability

Energy above hull

0.2951

eV/atom

Formation energy

-0.0589

eV/atom

Corrected total energy

-174.9836

Raw total energy

-174.9836

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0032

DOS at Fermi level

42.0017

Total magnetisation

8.9625

μB

Additional Information

Prototype ID

AB3C6_268_spg14

Decomposition

PuPaPd2 PaPd3 Pa

Computed at

2023-09-20 06:56:56

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: agm005993629).

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 agm005993629
data_agm005993629
_cell_length_a     8.10909
_cell_length_b     7.34424
_cell_length_c     7.78525
_cell_angle_alpha  90.00000
_cell_angle_beta   93.19994
_cell_angle_gamma  90.00000
_cell_volume       462.92853
_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 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.35818 0.86488 0.99237 1.00000
  Pa2 Pa 0.26100 0.78199 0.63496 1.00000
  Pa3 Pa 0.17253 0.69248 0.23276 1.00000
  Pa4 Pa 0.82747 0.30752 0.76724 1.00000
  Pa5 Pa 0.73900 0.21801 0.36504 1.00000
  Pa6 Pa 0.64182 0.13512 0.00763 1.00000
  Pa7 Pa 0.85818 0.63512 0.49237 1.00000
  Pa8 Pa 0.76100 0.71801 0.13496 1.00000
  Pa9 Pa 0.67253 0.80752 0.73276 1.00000
  Pa10 Pa 0.32747 0.19248 0.26724 1.00000
  Pa11 Pa 0.23900 0.28199 0.86504 1.00000
  Pa12 Pa 0.14182 0.36488 0.50763 1.00000
  Pd1 Pd 0.46815 0.11829 0.64506 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.53185 0.88171 0.35494 1.00000
  Pd4 Pd 0.96815 0.38171 0.14506 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pd6 Pd 0.03185 0.61829 0.85494 1.00000

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