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Pu3(GaAu)4

Alexandria ALEX

Alex-ID: agm005696276 · Space group: Immm (#71)

Basic Information

Formula
Pu3(GaAu)4
Alex-ID
agm005696276
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
231.36
ų
Cell a
4.3844
Å
Cell b
7.3545
Å
Cell c
8.3552
Å
α angle
116.11
°
β angle
105.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(GaAu)4
Pu
3.00 · 27.3%
Ga
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.3850
eV/atom
Corrected total energy
-72.4570
eV
Raw total energy
-72.4570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
38.6613
Total magnetisation
17.1346
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

Pu2Ga5Au3 PuGaAu Pu3(GaAu2)2

Computed at

2023-06-29 21:26:58.486046

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: agm005696276).

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 agm005696276
data_agm005696276
_cell_length_a     4.38440
_cell_length_b     7.35450
_cell_length_c     8.35519
_cell_angle_alpha  116.11127
_cell_angle_beta   105.21109
_cell_angle_gamma  90.00000
_cell_volume       231.35953
_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 0.12185 0.12185 0.24371 1.00000
  Pu2 Pu 0.87815 0.87815 0.75629 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.22456 0.72456 0.44911 1.00000
  Ga2 Ga 0.77544 0.27544 0.55089 1.00000
  Ga3 Ga 0.50000 0.82238 1.00000 1.00000
  Ga4 Ga 0.50000 0.17762 0.00000 1.00000
  Au1 Au 0.33187 0.13739 0.66375 1.00000
  Au2 Au 0.66813 0.47364 0.33625 1.00000
  Au3 Au 0.66813 0.86261 0.33625 1.00000
  Au4 Au 0.33187 0.52636 0.66375 1.00000
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