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Pu3Ga5Co3

Alexandria ALEX

Alex-ID: agm005680052 · Space group: Cm (#8)

Basic Information

Formula
Pu3Ga5Co3
Alex-ID
agm005680052
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
198.53
ų
Cell a
5.4503
Å
Cell b
6.4890
Å
Cell c
6.4888
Å
α angle
107.94
°
β angle
75.83
°
γ angle
75.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ga5Co3
Pu
3.00 · 27.3%
Ga
5.00 · 45.5%
Co
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-0.1748
eV/atom
Corrected total energy
-81.4369
eV
Raw total energy
-81.4369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
25.5483
Total magnetisation
15.0236
μB

Additional Information

Prototype ID

A3B3C5_80_spg8

Decomposition

PuGaCo PuGa2Co

Computed at

2023-06-24 09:14:30.616880

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: agm005680052).

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 agm005680052
data_agm005680052
_cell_length_a     5.45027
_cell_length_b     6.48895
_cell_length_c     6.48884
_cell_angle_alpha  107.93521
_cell_angle_beta   75.83309
_cell_angle_gamma  75.82910
_cell_volume       198.53464
_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 0.87651 0.56032 0.56037 1.00000
  Pu2 Pu 0.02228 0.55836 0.04634 1.00000
  Pu3 Pu 0.02233 0.04632 0.55838 1.00000
  Ga1 Ga 0.44604 0.31433 0.56200 1.00000
  Ga2 Ga 0.44599 0.56198 0.31430 1.00000
  Ga3 Ga 0.81851 0.07760 0.07763 1.00000
  Ga4 Ga 0.44928 0.05316 0.80760 1.00000
  Ga5 Ga 0.44922 0.80759 0.05315 1.00000
  Co1 Co 0.24600 0.74882 0.74875 1.00000
  Co2 Co 0.61187 0.89873 0.37280 1.00000
  Co3 Co 0.61196 0.37279 0.89868 1.00000
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