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Pu2Ga5Ni2Ir

Alexandria ALEX

Alex-ID: agm005140040 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pu2Ga5Ni2Ir
Alex-ID
agm005140040
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
332.54
ų
Cell a
2.8678
Å
Cell b
10.7683
Å
Cell c
10.7683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga5Ni2Ir
Pu
4.00 · 20.0%
Ga
10.00 · 50.0%
Ni
4.00 · 20.0%
Ir
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.3409
eV/atom
Corrected total energy
-135.2968
eV
Raw total energy
-135.2968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.4303
Total magnetisation
21.9386
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Pu3Ga3NiIr2 Ga3Ni2 PuGa4Ni

Computed at

2022-07-15 02:50:37.382611

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: agm005140040).

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 agm005140040
data_agm005140040
_cell_length_a     2.86782
_cell_length_b     10.76834
_cell_length_c     10.76834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.54416
_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 0.67758 0.17758 1.00000
  Pu2 Pu 0.00000 0.32242 0.82242 1.00000
  Pu3 Pu 0.00000 0.17758 0.32242 1.00000
  Pu4 Pu 0.00000 0.82242 0.67758 1.00000
  Ga1 Ga 0.50000 0.19629 0.05624 1.00000
  Ga2 Ga 0.50000 0.80371 0.94376 1.00000
  Ga3 Ga 0.50000 0.05624 0.80371 1.00000
  Ga4 Ga 0.50000 0.69629 0.44376 1.00000
  Ga5 Ga 0.50000 0.94376 0.19629 1.00000
  Ga6 Ga 0.50000 0.30371 0.55624 1.00000
  Ga7 Ga 0.50000 0.55624 0.69629 1.00000
  Ga8 Ga 0.50000 0.44376 0.30371 1.00000
  Ga9 Ga 0.50000 0.50000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.13117 0.63117 1.00000
  Ni2 Ni 0.00000 0.86883 0.36883 1.00000
  Ni3 Ni 0.00000 0.63117 0.86883 1.00000
  Ni4 Ni 0.00000 0.36883 0.13117 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
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