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Pu2Ga5Au12

Alexandria ALEX

Alex-ID: agm005679119 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2Ga5Au12
Alex-ID
agm005679119
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
373.09
ų
Cell a
7.2523
Å
Cell b
7.2523
Å
Cell c
7.2523
Å
α angle
82.79
°
β angle
82.79
°
γ angle
82.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga5Au12
Pu
2.00 · 10.5%
Ga
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.2179
eV/atom
Corrected total energy
-87.2788
eV
Raw total energy
-87.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
37.9238
Total magnetisation
11.3477
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

GaAu Pu2(GaAu3)3 GaAu2

Computed at

2023-06-27 12:49:27.458800

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: agm005679119).

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 agm005679119
data_agm005679119
_cell_length_a     7.25229
_cell_length_b     7.25228
_cell_length_c     7.25232
_cell_angle_alpha  82.78862
_cell_angle_beta   82.78853
_cell_angle_gamma  82.78883
_cell_volume       373.08737
_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 0.66297 0.66297 0.66297 1.00000
  Pu2 Pu 0.33703 0.33703 0.33703 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Ga4 Ga 0.91033 0.91033 0.91033 1.00000
  Ga5 Ga 0.08967 0.08967 0.08967 1.00000
  Au1 Au 0.31606 0.68394 1.00000 1.00000
  Au2 Au 0.68394 0.00000 0.31606 1.00000
  Au3 Au 1.00000 0.31606 0.68394 1.00000
  Au4 Au 0.68394 0.31606 0.00000 1.00000
  Au5 Au 0.31606 0.00000 0.68394 1.00000
  Au6 Au 0.00000 0.68394 0.31606 1.00000
  Au7 Au 0.33280 0.33280 0.86252 1.00000
  Au8 Au 0.33280 0.86252 0.33280 1.00000
  Au9 Au 0.86252 0.33280 0.33280 1.00000
  Au10 Au 0.66720 0.13748 0.66720 1.00000
  Au11 Au 0.66720 0.66720 0.13748 1.00000
  Au12 Au 0.13748 0.66720 0.66720 1.00000
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