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PuNb2(FeN2)3

Alexandria ALEX

Alex-ID: agm040673073 · Space group: C2/m (#12)

Basic Information

Formula
PuNb2(FeN2)3
Alex-ID
agm040673073
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.73
ų
Cell a
6.9619
Å
Cell b
6.9619
Å
Cell c
5.9153
Å
α angle
84.10
°
β angle
84.10
°
γ angle
25.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNb2(FeN2)3
Pu
1.00 · 8.3%
Nb
2.00 · 16.7%
Fe
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2463
eV/atom
Formation energy
-0.6169
eV/atom
Corrected total energy
-114.9773
eV
Raw total energy
-114.9773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
9.6434
Total magnetisation
6.3839
μB

Additional Information

Prototype ID

AB2C3D6_43_spg12

Decomposition

Fe3N Nb5N6 Pu2FeN3 FeN

Computed at

2024-08-14 20:23:06.931943

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: agm040673073).

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 agm040673073
data_agm040673073
_cell_length_a     6.96193
_cell_length_b     6.96193
_cell_length_c     5.91533
_cell_angle_alpha  84.09964
_cell_angle_beta   84.09964
_cell_angle_gamma  25.94416
_cell_volume       124.73312
_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 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.17043 0.17043 0.15218 1.00000
  Nb2 Nb 0.82957 0.82957 0.84782 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.18810 0.18810 0.70097 1.00000
  Fe3 Fe 0.81190 0.81190 0.29903 1.00000
  N1 N 0.66762 0.66762 0.40979 1.00000
  N2 N 0.34677 0.34677 0.10807 1.00000
  N3 N 0.33238 0.33238 0.59021 1.00000
  N4 N 0.98639 0.98639 0.78834 1.00000
  N5 N 0.01361 0.01361 0.21166 1.00000
  N6 N 0.65323 0.65323 0.89193 1.00000
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