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Pu5FeN8

Alexandria ALEX

Alex-ID: agm003682995 · Space group: I-4 (#82)

Basic Information

Formula
Pu5FeN8
Alex-ID
agm003682995
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
180.16
ų
Cell a
6.1627
Å
Cell b
6.1627
Å
Cell c
6.1627
Å
α angle
109.73
°
β angle
108.96
°
γ angle
109.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5FeN8
Pu
5.00 · 35.7%
Fe
1.00 · 7.1%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2579
eV/atom
Formation energy
-1.0012
eV/atom
Corrected total energy
-157.7582
eV
Raw total energy
-157.7582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0265
Total magnetisation
-15.9324
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pu2N3 Pu2FeN3 FeN

Computed at

2022-04-28 07:25:28.701299

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: agm003682995).

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 agm003682995
data_agm003682995
_cell_length_a     6.16271
_cell_length_b     6.16271
_cell_length_c     6.16271
_cell_angle_alpha  109.72811
_cell_angle_beta   108.95866
_cell_angle_gamma  109.72811
_cell_volume       180.16408
_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 0.04302 0.41356 0.12925 1.00000
  Pu2 Pu 0.87075 0.91377 0.28431 1.00000
  Pu3 Pu 0.71569 0.58644 0.62946 1.00000
  Pu4 Pu 0.50000 0.00000 0.50000 1.00000
  Pu5 Pu 0.37054 0.08623 0.95698 1.00000
  Fe1 Fe 0.25000 0.50000 0.75000 1.00000
  N1 N 0.15413 0.73186 0.98298 1.00000
  N2 N 0.01702 0.17114 0.74887 1.00000
  N3 N 0.70373 0.22686 0.33544 1.00000
  N4 N 0.66456 0.36829 0.89142 1.00000
  N5 N 0.52312 0.63171 0.29627 1.00000
  N6 N 0.57773 0.82886 0.84587 1.00000
  N7 N 0.25113 0.26814 0.42227 1.00000
  N8 N 0.10858 0.77314 0.47688 1.00000
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