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Pu3Co7Ag2

Alexandria ALEX

Alex-ID: agm025994459 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Co7Ag2
Alex-ID
agm025994459
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.63
ų
Cell a
8.8136
Å
Cell b
8.8136
Å
Cell c
8.8136
Å
α angle
33.68
°
β angle
33.68
°
γ angle
33.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Co7Ag2
Pu
3.00 · 25.0%
Co
7.00 · 58.3%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
0.0403
eV/atom
Corrected total energy
-98.0807
eV
Raw total energy
-98.0807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9603
Total magnetisation
-8.0382
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PuCo3 PuCo2 Ag

Computed at

2025-05-15 22:48:51

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: agm025994459).

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 agm025994459
data_agm025994459
_cell_length_a     8.81359
_cell_length_b     8.81359
_cell_length_c     8.81359
_cell_angle_alpha  33.68495
_cell_angle_beta   33.68495
_cell_angle_gamma  33.68495
_cell_volume       187.62609
_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
  Pu2 Pu 0.13820 0.13820 0.13820 1.00000
  Pu3 Pu 0.86180 0.86180 0.86180 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.08431 0.59221 0.59221 1.00000
  Co3 Co 0.59221 0.59221 0.08431 1.00000
  Co4 Co 0.59221 0.08431 0.59221 1.00000
  Co5 Co 0.91569 0.40779 0.40779 1.00000
  Co6 Co 0.40779 0.91569 0.40779 1.00000
  Co7 Co 0.40779 0.40779 0.91569 1.00000
  Ag1 Ag 0.33382 0.33382 0.33382 1.00000
  Ag2 Ag 0.66618 0.66618 0.66618 1.00000
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