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PuU2(NbN2)3

Alexandria ALEX

Alex-ID: agm034243718 · Space group: C2/m (#12)

Basic Information

Formula
PuU2(NbN2)3
Alex-ID
agm034243718
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.68
ų
Cell a
7.3224
Å
Cell b
7.3224
Å
Cell c
6.5553
Å
α angle
77.96
°
β angle
77.96
°
γ angle
26.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU2(NbN2)3
Pu
1.00 · 8.3%
U
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-1.4173
eV/atom
Corrected total energy
-131.8399
eV
Raw total energy
-131.8399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.3277
Total magnetisation
7.0038
μB

Additional Information

Prototype ID

AB2C3D6_429_spg12

Decomposition

UNbN2 PuNbN2

Computed at

2024-10-15 03:18:07.869792

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: agm034243718).

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 agm034243718
data_agm034243718
_cell_length_a     7.32240
_cell_length_b     7.32240
_cell_length_c     6.55534
_cell_angle_alpha  77.96392
_cell_angle_beta   77.96392
_cell_angle_gamma  26.03096
_cell_volume       150.67583
_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 0.00000 1.00000
  U1 U 0.16725 0.16725 0.66812 1.00000
  U2 U 0.83275 0.83275 0.33188 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.16378 0.16378 0.17035 1.00000
  Nb3 Nb 0.83622 0.83622 0.82965 1.00000
  N1 N 0.67208 0.67208 0.92533 1.00000
  N2 N 0.33849 0.33849 0.59155 1.00000
  N3 N 0.32792 0.32792 0.07467 1.00000
  N4 N 0.00077 0.00077 0.26325 1.00000
  N5 N 0.99923 0.99923 0.73675 1.00000
  N6 N 0.66151 0.66151 0.40845 1.00000
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