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Pu3Fe2B2N3

Alexandria ALEX

Alex-ID: agm002254606 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu3Fe2B2N3
Alex-ID
agm002254606
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.61
ų
Cell a
3.4914
Å
Cell b
3.4914
Å
Cell c
10.3571
Å
α angle
99.70
°
β angle
99.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Fe2B2N3
B
2.00 · 20.0%
N
3.00 · 30.0%
Fe
2.00 · 20.0%
Pu
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.9973
eV/atom
Corrected total energy
-107.1061
eV
Raw total energy
-107.1061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
25.3617
Total magnetisation
14.4066
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

PuFeBN PuN

Computed at

2018-10-05 16:23:47

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: agm002254606).

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 agm002254606
data_agm002254606
_cell_length_a     3.49139
_cell_length_b     3.49139
_cell_length_c     10.35715
_cell_angle_alpha  99.70218
_cell_angle_beta   99.70248
_cell_angle_gamma  90.00124
_cell_volume       122.61319
_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
  B1 B 0.80895 0.80895 0.61786 1.00000
  B2 B 0.19104 0.19104 0.38214 1.00000
  N1 N 0.88459 0.88458 0.76902 1.00000
  N2 N 0.50000 0.49999 1.00000 1.00000
  N3 N 0.11540 0.11541 0.23098 1.00000
  Fe1 Fe 0.25001 0.74998 0.50000 1.00000
  Fe2 Fe 0.74998 0.25002 0.50000 1.00000
  Pu1 Pu 0.62709 0.62710 0.25429 1.00000
  Pu2 Pu 0.37290 0.37290 0.74571 1.00000
  Pu3 Pu 1.00000 0.99999 1.00000 1.00000
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