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Pu2Ga3Ni

Alexandria ALEX

Alex-ID: agm041633656 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2Ga3Ni
Alex-ID
agm041633656
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.90
ų
Cell a
5.2748
Å
Cell b
5.2748
Å
Cell c
5.2748
Å
α angle
62.65
°
β angle
62.65
°
γ angle
62.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga3Ni
Pu
2.00 · 33.3%
Ga
3.00 · 50.0%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.3906
eV/atom
Corrected total energy
-45.8791
eV
Raw total energy
-45.8791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
11.5047
Total magnetisation
10.8315
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pu2Ga3Ni

Computed at

2025-04-13 16:57:52

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: agm041633656).

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 agm041633656
data_agm041633656
_cell_length_a     5.27477
_cell_length_b     5.27477
_cell_length_c     5.27477
_cell_angle_alpha  62.65107
_cell_angle_beta   62.65107
_cell_angle_gamma  62.65107
_cell_volume       109.89953
_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 0.62076 0.62076 0.62076 1.00000
  Pu2 Pu 0.37924 0.37924 0.37924 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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