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Pu2Ga5Ni4

Alexandria ALEX

Alex-ID: agm005666808 · Space group: Fmmm (#69)

Basic Information

Formula
Pu2Ga5Ni4
Alex-ID
agm005666808
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
182.64
ų
Cell a
5.3019
Å
Cell b
5.2559
Å
Cell c
8.0399
Å
α angle
80.43
°
β angle
70.75
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga5Ni4
Pu
2.00 · 18.2%
Ga
5.00 · 45.5%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.3448
eV/atom
Corrected total energy
-70.7383
eV
Raw total energy
-70.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
28.5449
Total magnetisation
10.1137
μB

Additional Information

Prototype ID

A2B4C5_94_spg1

Decomposition

PuGa3Ni2 PuGa2Ni3 Pu2Ga5Ni3

Computed at

2023-06-22 07:00:56.980960

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: agm005666808).

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 agm005666808
data_agm005666808
_cell_length_a     5.30186
_cell_length_b     5.25586
_cell_length_c     8.03993
_cell_angle_alpha  80.42706
_cell_angle_beta   70.74818
_cell_angle_gamma  59.71005
_cell_volume       182.63622
_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 0.86668 0.00000 0.26663 1.00000
  Pu2 Pu 0.13332 1.00000 0.73337 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.00000 1.00000
  Ga4 Ga 0.25000 0.50000 0.50000 1.00000
  Ga5 Ga 0.75000 0.50000 0.50000 1.00000
  Ni1 Ni 0.48119 0.30065 0.73697 1.00000
  Ni2 Ni 0.51881 0.69935 0.26303 1.00000
  Ni3 Ni 0.21816 0.30065 0.26303 1.00000
  Ni4 Ni 0.78184 0.69935 0.73697 1.00000
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