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PuPaVN4

Alexandria ALEX

Alex-ID: agm005058554 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PuPaVN4
Alex-ID
agm005058554
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
173.61
ų
Cell a
5.3913
Å
Cell b
5.3592
Å
Cell c
6.5857
Å
α angle
90.00
°
β angle
114.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaVN4
Pu
2.00 · 14.3%
Pa
2.00 · 14.3%
V
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
-1.4761
eV/atom
Corrected total energy
-150.1842
eV
Raw total energy
-150.1842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
18.8869
Total magnetisation
10.9346
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

PuVN2 Pu(PaN2)6 Pu2N3 VN

Computed at

2022-07-15 18:04:28.611820

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: agm005058554).

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 agm005058554
data_agm005058554
_cell_length_a     5.39128
_cell_length_b     5.35925
_cell_length_c     6.58571
_cell_angle_alpha  90.00000
_cell_angle_beta   114.16190
_cell_angle_gamma  90.00000
_cell_volume       173.61195
_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 0.10720 0.25000 0.21441 1.00000
  Pu2 Pu 0.89280 0.75000 0.78559 1.00000
  Pa1 Pa 0.61258 0.75000 0.22516 1.00000
  Pa2 Pa 0.38742 0.25000 0.77484 1.00000
  V1 V 0.23883 0.75000 0.47767 1.00000
  V2 V 0.76117 0.25000 0.52233 1.00000
  N1 N 0.92233 0.25000 0.84466 1.00000
  N2 N 0.43328 0.75000 0.86657 1.00000
  N3 N 0.07767 0.75000 0.15534 1.00000
  N4 N 0.56672 0.25000 0.13343 1.00000
  N5 N 0.50000 0.50000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.50000 1.00000
  N7 N 0.50000 0.00000 0.50000 1.00000
  N8 N 0.00000 0.50000 0.50000 1.00000
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