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Pu(Ga3Au)2

Alexandria ALEX

Alex-ID: agm097598003 · Space group: P1 (#1)

Basic Information

Formula
Pu(Ga3Au)2
Alex-ID
agm097598003
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.21
ų
Cell a
4.6689
Å
Cell b
6.0323
Å
Cell c
6.3355
Å
α angle
93.72
°
β angle
93.22
°
γ angle
94.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Ga3Au)2
Pu
1.00 · 11.1%
Ga
6.00 · 66.7%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.2007
eV/atom
Corrected total energy
-40.8685
eV
Raw total energy
-40.8685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
12.7756
Total magnetisation
5.5225
μB

Additional Information

Prototype ID

AB2C6_6238_spg6

Decomposition

PuGa7Au2 Pu(Ga2Au)2

Computed at

2025-04-06 23:47:07

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: agm097598003).

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 agm097598003
data_agm097598003
_cell_length_a     4.66889
_cell_length_b     6.03227
_cell_length_c     6.33555
_cell_angle_alpha  93.71877
_cell_angle_beta   93.22247
_cell_angle_gamma  94.36899
_cell_volume       177.20545
_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 0.66711 0.38187 0.19184 1.00000
  Ga1 Ga 0.12933 0.13330 0.96514 1.00000
  Ga2 Ga 0.40285 0.57755 0.60528 1.00000
  Ga3 Ga 0.19012 0.72156 0.21630 1.00000
  Ga4 Ga 0.96800 0.58193 0.81775 1.00000
  Ga5 Ga 0.72383 0.86721 0.38837 1.00000
  Ga6 Ga 0.65957 0.19278 0.68194 1.00000
  Au1 Au 0.59338 0.87740 0.95143 1.00000
  Au2 Au 0.16581 0.16640 0.43194 1.00000
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