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Pu(GaAu3)3

Alexandria ALEX

Alex-ID: agm006019776 · Space group: C2/m (#12)

Basic Information

Formula
Pu(GaAu3)3
Alex-ID
agm006019776
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.54
ų
Cell a
7.3014
Å
Cell b
7.3014
Å
Cell c
7.0285
Å
α angle
83.56
°
β angle
83.56
°
γ angle
136.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(GaAu3)3
Pu
1.00 · 7.7%
Ga
3.00 · 23.1%
Au
9.00 · 69.2%

Energy & Stability

Energy above hull
0.2359
eV/atom
Formation energy
-0.0088
eV/atom
Corrected total energy
-53.0305
eV
Raw total energy
-53.0305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.9171
Total magnetisation
-0.0759
μB

Additional Information

Prototype ID

AB3C9_17_spg12

Decomposition

Pu2(GaAu3)3 PuAu5 GaAu2

Computed at

2023-08-13 17:33:55.352132

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: agm006019776).

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 agm006019776
data_agm006019776
_cell_length_a     7.30145
_cell_length_b     7.30145
_cell_length_c     7.02851
_cell_angle_alpha  83.55846
_cell_angle_beta   83.55846
_cell_angle_gamma  136.94935
_cell_volume       243.53524
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.67589 0.46454 0.78983 1.00000
  Au2 Au 0.32411 0.53546 0.21017 1.00000
  Au3 Au 0.53546 0.32411 0.21017 1.00000
  Au4 Au 0.46454 0.67589 0.78983 1.00000
  Au5 Au 0.69366 0.05047 0.33221 1.00000
  Au6 Au 0.30634 0.94953 0.66779 1.00000
  Au7 Au 0.94953 0.30634 0.66779 1.00000
  Au8 Au 0.05047 0.69366 0.33221 1.00000
  Au9 Au 0.00000 0.00000 0.50000 1.00000
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