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Pu2Ga3Co2

Alexandria ALEX

Alex-ID: agm009129155 · Space group: P-1 (#2)

Basic Information

Formula
Pu2Ga3Co2
Alex-ID
agm009129155
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
121.80
ų
Cell a
4.0633
Å
Cell b
5.1423
Å
Cell c
6.8197
Å
α angle
68.79
°
β angle
73.65
°
γ angle
68.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga3Co2
Pu
2.00 · 28.6%
Ga
3.00 · 42.9%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.3034
eV/atom
Corrected total energy
-54.1234
eV
Raw total energy
-54.1234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
18.2592
Total magnetisation
10.0004
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

PuGaCo PuGa2Co

Computed at

2025-06-11 07:22:22

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: agm009129155).

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 agm009129155
data_agm009129155
_cell_length_a     4.06329
_cell_length_b     5.14233
_cell_length_c     6.81970
_cell_angle_alpha  68.78522
_cell_angle_beta   73.64874
_cell_angle_gamma  68.55854
_cell_volume       121.80300
_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 0.13227 0.49519 0.22089 1.00000
  Pu2 Pu 0.86773 0.50481 0.77911 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.36933 0.82883 0.44277 1.00000
  Ga3 Ga 0.63067 0.17117 0.55723 1.00000
  Co1 Co 0.11883 0.94470 0.79428 1.00000
  Co2 Co 0.88117 0.05530 0.20572 1.00000
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