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Pu3Ga8Co3

Alexandria ALEX

Alex-ID: agm005687868 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Ga8Co3
Alex-ID
agm005687868
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.08
ų
Cell a
4.4137
Å
Cell b
8.0743
Å
Cell c
8.1274
Å
α angle
61.35
°
β angle
74.24
°
γ angle
74.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ga8Co3
Pu
3.00 · 21.4%
Ga
8.00 · 57.1%
Co
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.3193
eV/atom
Corrected total energy
-93.0725
eV
Raw total energy
-93.0725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
28.5648
Total magnetisation
14.7581
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Pu4Ga16Co3 GaCo PuGa2Co

Computed at

2023-06-29 10:31:49.837122

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: agm005687868).

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 agm005687868
data_agm005687868
_cell_length_a     4.41368
_cell_length_b     8.07426
_cell_length_c     8.12739
_cell_angle_alpha  61.34734
_cell_angle_beta   74.24458
_cell_angle_gamma  74.13819
_cell_volume       241.08246
_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 0.28340 0.72216 0.71104 1.00000
  Pu2 Pu 0.71660 0.27784 0.28896 1.00000
  Pu3 Pu 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.13597 0.16037 0.56768 1.00000
  Ga2 Ga 0.86403 0.83963 0.43232 1.00000
  Ga3 Ga 0.86161 0.43533 0.84144 1.00000
  Ga4 Ga 0.13839 0.56467 0.15856 1.00000
  Ga5 Ga 0.50926 0.66126 0.32022 1.00000
  Ga6 Ga 0.49074 0.33874 0.67978 1.00000
  Ga7 Ga 0.35111 0.03487 0.26292 1.00000
  Ga8 Ga 0.64889 0.96513 0.73708 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.67396 0.64873 0.00336 1.00000
  Co3 Co 0.32604 0.35127 0.99664 1.00000
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