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Pu2Ga3Ni2

Alexandria ALEX

Alex-ID: agm009734086 · Space group: Cmcm (#63)

Basic Information

Formula
Pu2Ga3Ni2
Alex-ID
agm009734086
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.43
ų
Cell a
9.1987
Å
Cell b
9.1987
Å
Cell c
6.7360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga3Ni2
Pu
4.00 · 28.6%
Ga
6.00 · 42.9%
Ni
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.2866
eV/atom
Corrected total energy
-102.6518
eV
Raw total energy
-102.6518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
44.1929
Total magnetisation
21.8462
μB

Additional Information

Prototype ID

A2B2C3_503_spg63

Decomposition

Pu2Ga5Ni3 Pu2Ga3Ni PuGaNi

Computed at

2024-05-30 10:31:23.280505

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: agm009734086).

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 agm009734086
data_agm009734086
_cell_length_a     9.19867
_cell_length_b     9.19867
_cell_length_c     6.73603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.14991
_cell_volume       257.43271
_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 0.16245 0.83755 0.25000 1.00000
  Pu2 Pu 0.83755 0.16245 0.75000 1.00000
  Pu3 Pu 0.94872 0.05128 0.25000 1.00000
  Pu4 Pu 0.05128 0.94872 0.75000 1.00000
  Ga1 Ga 0.21894 0.78106 0.75000 1.00000
  Ga2 Ga 0.78106 0.21894 0.25000 1.00000
  Ga3 Ga 0.56598 0.43402 0.43687 1.00000
  Ga4 Ga 0.43402 0.56598 0.56313 1.00000
  Ga5 Ga 0.43402 0.56598 0.93687 1.00000
  Ga6 Ga 0.56598 0.43402 0.06313 1.00000
  Ni1 Ni 0.69621 0.30379 0.94323 1.00000
  Ni2 Ni 0.30379 0.69621 0.05677 1.00000
  Ni3 Ni 0.30379 0.69621 0.44323 1.00000
  Ni4 Ni 0.69621 0.30379 0.55677 1.00000
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