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Pu2Ga3Au

Alexandria ALEX

Alex-ID: agm034890511 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Ga3Au
Alex-ID
agm034890511
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
120.66
ų
Cell a
5.4991
Å
Cell b
5.4991
Å
Cell c
5.4991
Å
α angle
61.16
°
β angle
61.16
°
γ angle
61.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga3Au
Pu
2.00 · 33.3%
Ga
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.4211
eV/atom
Corrected total energy
-43.5560
eV
Raw total energy
-43.5559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8235
Total magnetisation
11.1368
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

PuGa2 PuGaAu

Computed at

2024-10-16 04:17:44.793755

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: agm034890511).

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 agm034890511
data_agm034890511
_cell_length_a     5.49915
_cell_length_b     5.49915
_cell_length_c     5.49915
_cell_angle_alpha  61.16154
_cell_angle_beta   61.16154
_cell_angle_gamma  61.16154
_cell_volume       120.66341
_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 0.38039 0.38039 0.38039 1.00000
  Pu2 Pu 0.61961 0.61961 0.61961 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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