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Pu(Ga3Ni)3

Alexandria ALEX

Alex-ID: agm006018979 · Space group: C2/m (#12)

Basic Information

Formula
Pu(Ga3Ni)3
Alex-ID
agm006018979
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.53
ų
Cell a
5.1800
Å
Cell b
6.6267
Å
Cell c
6.8151
Å
α angle
82.31
°
β angle
67.66
°
γ angle
69.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Ga3Ni)3
Pu
1.00 · 7.7%
Ga
9.00 · 69.2%
Ni
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-0.2865
eV/atom
Corrected total energy
-62.6714
eV
Raw total energy
-62.6714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
11.8256
Total magnetisation
5.5452
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Pu4Ga16Ni3 Ga7Ni3 Ga3Ni2

Computed at

2023-08-10 04:58:38.099207

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: agm006018979).

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 agm006018979
data_agm006018979
_cell_length_a     5.18000
_cell_length_b     6.62667
_cell_length_c     6.81512
_cell_angle_alpha  82.31062
_cell_angle_beta   67.66403
_cell_angle_gamma  69.38557
_cell_volume       202.52981
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.70217 0.78942 0.77901 1.00000
  Ga2 Ga 0.29783 0.21058 0.22099 1.00000
  Ga3 Ga 0.51882 0.21058 0.77901 1.00000
  Ga4 Ga 0.48118 0.78942 0.22099 1.00000
  Ga5 Ga 0.65210 0.33463 0.35796 1.00000
  Ga6 Ga 0.34790 0.66537 0.64204 1.00000
  Ga7 Ga 0.98994 0.66537 0.35796 1.00000
  Ga8 Ga 0.01006 0.33463 0.64204 1.00000
  Ga9 Ga 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 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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