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Pu2NbN3

Alexandria ALEX

Alex-ID: agm005759693 · Space group: C2/m (#12)

Basic Information

Formula
Pu2NbN3
Alex-ID
agm005759693
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.06
ų
Cell a
5.7860
Å
Cell b
5.7860
Å
Cell c
5.8153
Å
α angle
99.52
°
β angle
99.52
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2NbN3
Pu
4.00 · 33.3%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.4065
eV/atom
Corrected total energy
-142.0600
eV
Raw total energy
-142.0600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
25.4521
Total magnetisation
18.0385
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

PuNbN2 PuN

Computed at

2023-08-23 21:55:03.167947

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: agm005759693).

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 agm005759693
data_agm005759693
_cell_length_a     5.78604
_cell_length_b     5.78602
_cell_length_c     5.81528
_cell_angle_alpha  99.51674
_cell_angle_beta   99.51645
_cell_angle_gamma  120.03298
_cell_volume       159.05516
_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 0.83334 0.16666 0.50000 1.00000
  Pu2 Pu 0.33333 0.66667 0.00000 1.00000
  Pu3 Pu 0.16591 0.83408 0.50000 1.00000
  Pu4 Pu 0.50077 0.49923 0.50000 1.00000
  Nb1 Nb 0.00037 0.99963 0.00000 1.00000
  Nb2 Nb 0.66629 0.33371 1.00000 1.00000
  N1 N 0.59810 0.93143 0.76873 1.00000
  N2 N 0.06857 0.40190 0.23127 1.00000
  N3 N 0.91452 0.58938 0.76847 1.00000
  N4 N 0.25604 0.24785 0.76847 1.00000
  N5 N 0.41063 0.08548 0.23153 1.00000
  N6 N 0.75215 0.74396 0.23153 1.00000
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