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Pu2VN4

Alexandria ALEX

Alex-ID: agm003449355 · Space group: P2_1/m (#11)

Basic Information

Formula
Pu2VN4
Alex-ID
agm003449355
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
196.97
ų
Cell a
5.7244
Å
Cell b
5.5623
Å
Cell c
6.5409
Å
α angle
90.00
°
β angle
108.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2VN4
Pu
4.00 · 28.6%
V
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
-1.1837
eV/atom
Corrected total energy
-155.7561
eV
Raw total energy
-155.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
25.5671
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB2C4_1153_spg11

Decomposition

Pu2N3 VN

Computed at

2022-02-18 09:26:39.587827

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: agm003449355).

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 agm003449355
data_agm003449355
_cell_length_a     5.72437
_cell_length_b     5.56235
_cell_length_c     6.54095
_cell_angle_alpha  90.00000
_cell_angle_beta   108.96041
_cell_angle_gamma  90.00000
_cell_volume       196.97000
_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 0.69263 0.75000 0.04540 1.00000
  Pu2 Pu 0.30737 0.25000 0.95460 1.00000
  Pu3 Pu 0.21828 0.25000 0.43052 1.00000
  Pu4 Pu 0.78172 0.75000 0.56948 1.00000
  V1 V 0.24150 0.75000 0.19203 1.00000
  V2 V 0.75850 0.25000 0.80797 1.00000
  N1 N 0.46232 0.50520 0.24257 1.00000
  N2 N 0.03887 0.75000 0.91465 1.00000
  N3 N 0.96113 0.25000 0.08535 1.00000
  N4 N 0.46232 0.99480 0.24257 1.00000
  N5 N 0.96248 0.25000 0.64195 1.00000
  N6 N 0.53768 0.00520 0.75743 1.00000
  N7 N 0.53768 0.49480 0.75743 1.00000
  N8 N 0.03752 0.75000 0.35805 1.00000
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