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Pu2(CdCo)3

Alexandria ALEX

Alex-ID: agm010050892 · Space group: R3m (#160)

Basic Information

Formula
Pu2(CdCo)3
Alex-ID
agm010050892
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
153.03
ų
Cell a
8.7874
Å
Cell b
8.7874
Å
Cell c
8.7874
Å
α angle
30.30
°
β angle
30.30
°
γ angle
30.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2(CdCo)3
Pu
2.00 · 25.0%
Cd
3.00 · 37.5%
Co
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2749
eV/atom
Formation energy
0.1702
eV/atom
Corrected total energy
-51.4445
eV
Raw total energy
-51.4445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9048
Total magnetisation
7.2777
μB

Additional Information

Prototype ID

A2B3C3_21_spg160

Decomposition

PuCd11 PuCd2 PuCo2

Computed at

2024-07-08 12:11:25.372806

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: agm010050892).

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 agm010050892
data_agm010050892
_cell_length_a     8.78738
_cell_length_b     8.78738
_cell_length_c     8.78738
_cell_angle_alpha  30.29659
_cell_angle_beta   30.29659
_cell_angle_gamma  30.29659
_cell_volume       153.03043
_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 0.01570 0.01570 0.01570 1.00000
  Pu2 Pu 0.49335 0.49335 0.49335 1.00000
  Cd1 Cd 0.24031 0.24031 0.24031 1.00000
  Cd2 Cd 0.75344 0.75344 0.75344 1.00000
  Cd3 Cd 0.61765 0.61765 0.61765 1.00000
  Co1 Co 0.12477 0.12477 0.12477 1.00000
  Co2 Co 0.86525 0.86525 0.86525 1.00000
  Co3 Co 0.38953 0.38953 0.38953 1.00000
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