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Pu3Al2Ni9

Alexandria ALEX

Alex-ID: agm012011608 · Space group: Immm (#71)

Basic Information

Formula
Pu3Al2Ni9
Alex-ID
agm012011608
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
209.97
ų
Cell a
7.7034
Å
Cell b
7.7034
Å
Cell c
7.7034
Å
α angle
149.86
°
β angle
111.50
°
γ angle
76.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Al2Ni9
Pu
3.00 · 21.4%
Al
2.00 · 14.3%
Ni
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.2263
eV/atom
Corrected total energy
-105.7095
eV
Raw total energy
-105.7095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.3408
Total magnetisation
14.5617
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

Al3Ni5 AlNi PuNi2

Computed at

2024-06-28 16:40:59.066963

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: agm012011608).

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 agm012011608
data_agm012011608
_cell_length_a     7.70341
_cell_length_b     7.70341
_cell_length_c     7.70341
_cell_angle_alpha  149.85529
_cell_angle_beta   111.50431
_cell_angle_gamma  76.62455
_cell_volume       209.96844
_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
  Pu2 Pu 0.70525 0.70525 0.00000 1.00000
  Pu3 Pu 0.29475 0.29475 0.00000 1.00000
  Al1 Al 0.70576 0.50000 0.20576 1.00000
  Al2 Al 0.29424 0.50000 0.79424 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.03022 0.67979 0.35043 1.00000
  Ni3 Ni 0.96978 0.32021 0.64957 1.00000
  Ni4 Ni 0.32935 0.67979 0.64957 1.00000
  Ni5 Ni 0.67065 0.32021 0.35043 1.00000
  Ni6 Ni 0.16036 0.88155 0.27880 1.00000
  Ni7 Ni 0.83964 0.11845 0.72120 1.00000
  Ni8 Ni 0.60275 0.88155 0.72120 1.00000
  Ni9 Ni 0.39725 0.11845 0.27880 1.00000
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