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Ac2Pu2Pd15

Alexandria ALEX

Alex-ID: agm003303045 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2Pu2Pd15
Alex-ID
agm003303045
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
360.10
ų
Cell a
7.1895
Å
Cell b
7.1895
Å
Cell c
7.1895
Å
α angle
81.35
°
β angle
81.35
°
γ angle
81.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pu2Pd15
Ac
2.00 · 10.5%
Pu
2.00 · 10.5%
Pd
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.5086
eV/atom
Corrected total energy
-124.4373
eV
Raw total energy
-124.4373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
35.6182
Total magnetisation
10.2530
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

AcPd5 Ac4Pd13 PuPd3

Computed at

2022-01-18 04:30:59.989442

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: agm003303045).

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 agm003303045
data_agm003303045
_cell_length_a     7.18951
_cell_length_b     7.18951
_cell_length_c     7.18951
_cell_angle_alpha  81.35096
_cell_angle_beta   81.35096
_cell_angle_gamma  81.35096
_cell_volume       360.09821
_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
  Ac1 Ac 0.35455 0.35455 0.35455 1.00000
  Ac2 Ac 0.64545 0.64545 0.64545 1.00000
  Pu1 Pu 0.09888 0.09888 0.09888 1.00000
  Pu2 Pu 0.90112 0.90112 0.90112 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.69360 0.30640 1.00000
  Pd5 Pd 0.69360 0.30640 0.00000 1.00000
  Pd6 Pd 0.30640 0.00000 0.69360 1.00000
  Pd7 Pd 0.30640 0.69360 0.00000 1.00000
  Pd8 Pd 0.69360 0.00000 0.30640 1.00000
  Pd9 Pd 0.00000 0.30640 0.69360 1.00000
  Pd10 Pd 0.15754 0.65349 0.65349 1.00000
  Pd11 Pd 0.65349 0.65349 0.15754 1.00000
  Pd12 Pd 0.65349 0.15754 0.65349 1.00000
  Pd13 Pd 0.84246 0.34651 0.34651 1.00000
  Pd14 Pd 0.34651 0.34651 0.84246 1.00000
  Pd15 Pd 0.34651 0.84246 0.34651 1.00000
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