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Pu7(FeNi)2

Alexandria ALEX

Alex-ID: agm008376136 · Space group: Cm (#8)

Basic Information

Formula
Pu7(FeNi)2
Alex-ID
agm008376136
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.72
ų
Cell a
6.9228
Å
Cell b
6.9228
Å
Cell c
4.5454
Å
α angle
82.60
°
β angle
82.60
°
γ angle
111.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7(FeNi)2
Pu
7.00 · 63.6%
Fe
2.00 · 18.2%
Ni
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1932
eV/atom
Formation energy
0.0916
eV/atom
Corrected total energy
-127.8088
eV
Raw total energy
-127.8088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
29.9529
Total magnetisation
6.8919
μB

Additional Information

Prototype ID

A2B2C7_407_spg65

Decomposition

PuFeNi Pu

Computed at

2024-03-04 21:45:39.518157

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: agm008376136).

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 agm008376136
data_agm008376136
_cell_length_a     6.92283
_cell_length_b     6.92283
_cell_length_c     4.54540
_cell_angle_alpha  82.59854
_cell_angle_beta   82.59854
_cell_angle_gamma  111.21802
_cell_volume       197.72145
_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 0.44710 0.95461 0.10165 1.00000
  Pu2 Pu 0.59107 0.35108 0.53181 1.00000
  Pu3 Pu 0.92121 0.92121 0.13278 1.00000
  Pu4 Pu 0.00587 0.28777 0.63427 1.00000
  Pu5 Pu 0.28777 0.00587 0.63427 1.00000
  Pu6 Pu 0.95461 0.44710 0.10165 1.00000
  Pu7 Pu 0.35108 0.59107 0.53181 1.00000
  Fe1 Fe 0.95813 0.71691 0.57737 1.00000
  Fe2 Fe 0.71691 0.95813 0.57737 1.00000
  Ni1 Ni 0.29217 0.29217 0.08377 1.00000
  Ni2 Ni 0.62019 0.62019 0.94715 1.00000
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