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PuNbVN3

Alexandria ALEX

Alex-ID: agm053674574 · Space group: P2_1/m (#11)

Basic Information

Formula
PuNbVN3
Alex-ID
agm053674574
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
135.75
ų
Cell a
3.1131
Å
Cell b
5.4881
Å
Cell c
8.1593
Å
α angle
76.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNbVN3
Pu
2.00 · 16.7%
Nb
2.00 · 16.7%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3915
eV/atom
Corrected total energy
-131.4532
eV
Raw total energy
-131.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
13.7040
Total magnetisation
8.7629
μB

Additional Information

Prototype ID

ABCD3_405_spg11

Decomposition

PuNbVN3

Computed at

2024-10-23 23:47:04.829296

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: agm053674574).

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 agm053674574
data_agm053674574
_cell_length_a     3.11311
_cell_length_b     5.48814
_cell_length_c     8.15935
_cell_angle_alpha  76.85077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.74885
_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 0.25000 0.14383 0.80920 1.00000
  Pu2 Pu 0.75000 0.85617 0.19080 1.00000
  Nb1 Nb 0.75000 0.26779 0.44662 1.00000
  Nb2 Nb 0.25000 0.73221 0.55338 1.00000
  V1 V 0.75000 0.62023 0.86840 1.00000
  V2 V 0.25000 0.37977 0.13160 1.00000
  N1 N 0.75000 0.25898 0.01199 1.00000
  N2 N 0.25000 0.54212 0.34007 1.00000
  N3 N 0.25000 0.06440 0.33770 1.00000
  N4 N 0.25000 0.74102 0.98801 1.00000
  N5 N 0.75000 0.93560 0.66230 1.00000
  N6 N 0.75000 0.45788 0.65994 1.00000
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