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Pu2Ga4NiAu3

Alexandria ALEX

Alex-ID: agm004530862 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Pu2Ga4NiAu3
Alex-ID
agm004530862
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
197.58
ų
Cell a
4.2128
Å
Cell b
4.2128
Å
Cell c
11.1332
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga4NiAu3
Pu
2.00 · 20.0%
Ga
4.00 · 40.0%
Ni
1.00 · 10.0%
Au
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.3759
eV/atom
Corrected total energy
-60.1564
eV
Raw total energy
-60.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
28.9283
Total magnetisation
11.0789
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Pu3Ga3Au8 Pu3(GaAu2)2 Pu(Ga2Au)2 Ga3Ni2

Computed at

2022-06-21 19:19:30.030621

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: agm004530862).

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 agm004530862
data_agm004530862
_cell_length_a     4.21276
_cell_length_b     4.21276
_cell_length_c     11.13319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.58419
_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 0.50000 0.00000 0.26197 1.00000
  Pu2 Pu 0.00000 0.50000 0.73803 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.62584 1.00000
  Ga4 Ga 0.00000 0.50000 0.37416 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.85489 1.00000
  Au3 Au 0.00000 0.50000 0.14511 1.00000
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