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Pu2Ga5Co4

Alexandria ALEX

Alex-ID: agm005667017 · Space group: Fmmm (#69)

Basic Information

Formula
Pu2Ga5Co4
Alex-ID
agm005667017
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
179.28
ų
Cell a
5.1437
Å
Cell b
5.2122
Å
Cell c
8.1069
Å
α angle
80.99
°
β angle
71.50
°
γ angle
60.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga5Co4
Pu
2.00 · 18.2%
Ga
5.00 · 45.5%
Co
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-0.1982
eV/atom
Corrected total energy
-74.4860
eV
Raw total energy
-74.4860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
27.9864
Total magnetisation
7.8360
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

GaCo PuGaCo2 PuGa2Co

Computed at

2023-06-21 12:12:25.744794

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: agm005667017).

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 agm005667017
data_agm005667017
_cell_length_a     5.14371
_cell_length_b     5.21225
_cell_length_c     8.10688
_cell_angle_alpha  80.99413
_cell_angle_beta   71.50371
_cell_angle_gamma  60.43407
_cell_volume       179.28115
_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 0.86182 0.00000 0.27636 1.00000
  Pu2 Pu 0.13818 1.00000 0.72364 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Co1 Co 0.48139 0.29700 0.74022 1.00000
  Co2 Co 0.51861 0.70300 0.25978 1.00000
  Co3 Co 0.22161 0.29700 0.25978 1.00000
  Co4 Co 0.77839 0.70300 0.74022 1.00000
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