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Pu4Ni

Alexandria ALEX

Alex-ID: agm005236541 · Space group: Fd-3m (#227)

Basic Information

Formula
Pu4Ni
Alex-ID
agm005236541
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
265.49
ų
Cell a
7.2142
Å
Cell b
7.2142
Å
Cell c
7.2142
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Ni
Pu
8.00 · 80.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.6035
eV/atom
Formation energy
0.5207
eV/atom
Corrected total energy
-121.0163
eV
Raw total energy
-121.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.2599
Total magnetisation
45.4286
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

PuNi2 Pu

Computed at

2023-04-21 07:01:21.026138

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: agm005236541).

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 agm005236541
data_agm005236541
_cell_length_a     7.21417
_cell_length_b     7.21417
_cell_length_c     7.21417
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       265.48807
_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 0.89210 0.89210 0.89210 1.00000
  Pu2 Pu 0.32370 0.89210 0.89210 1.00000
  Pu3 Pu 0.89210 0.89210 0.32370 1.00000
  Pu4 Pu 0.92630 0.35790 0.35790 1.00000
  Pu5 Pu 0.35790 0.35790 0.35790 1.00000
  Pu6 Pu 0.89210 0.32370 0.89210 1.00000
  Pu7 Pu 0.35790 0.35790 0.92630 1.00000
  Pu8 Pu 0.35790 0.92630 0.35790 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.75000 0.75000 0.75000 1.00000
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