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Pu2GaNi3

Alexandria ALEX

Alex-ID: agm005693906 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pu2GaNi3
Alex-ID
agm005693906
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
96.13
ų
Cell a
5.2352
Å
Cell b
5.2352
Å
Cell c
5.0530
Å
α angle
90.02
°
β angle
121.17
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2GaNi3
Pu
2.00 · 33.3%
Ga
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-0.3219
eV/atom
Corrected total energy
-50.9761
eV
Raw total energy
-50.9761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
15.8992
Total magnetisation
10.9197
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pu2GaNi3

Computed at

2023-08-23 08:15:08.724075

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: agm005693906).

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 agm005693906
data_agm005693906
_cell_length_a     5.23519
_cell_length_b     5.23519
_cell_length_c     5.05302
_cell_angle_alpha  90.01928
_cell_angle_beta   121.16944
_cell_angle_gamma  120.00757
_cell_volume       96.13124
_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 0.76031 0.38019 0.14050 1.00000
  Pu2 Pu 0.23969 0.61981 0.85950 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
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