Navigation

HEAS Data Platform · Materials Science Database

PuNb(PN3)2

Alexandria ALEX

Alex-ID: agm014635228 · Space group: C2/c (#15)

Basic Information

Formula
PuNb(PN3)2
Alex-ID
agm014635228
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
231.16
ų
Cell a
6.7119
Å
Cell b
6.7119
Å
Cell c
5.3319
Å
α angle
79.15
°
β angle
100.85
°
γ angle
95.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNb(PN3)2
Pu
2.00 · 10.0%
Nb
2.00 · 10.0%
P
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9898
eV/atom
Corrected total energy
-185.6678
eV
Raw total energy
-185.6678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
12.3207
Total magnetisation
10.0134
μB

Additional Information

Prototype ID

ABC2D6_83_spg5

Decomposition

PuNb(PN3)2

Computed at

2025-02-05 18:05:58

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: agm014635228).

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 agm014635228
data_agm014635228
_cell_length_a     6.71195
_cell_length_b     6.71195
_cell_length_c     5.33191
_cell_angle_alpha  79.15443
_cell_angle_beta   100.84557
_cell_angle_gamma  95.81117
_cell_volume       231.15897
_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 0.18251 0.18251 0.75000 1.00000
  Pu2 Pu 0.81749 0.81749 0.25000 1.00000
  Nb1 Nb 0.60805 0.60805 0.75000 1.00000
  Nb2 Nb 0.39195 0.39195 0.25000 1.00000
  P1 P 0.87273 0.30118 0.22628 1.00000
  P2 P 0.30118 0.87273 0.27372 1.00000
  P3 P 0.12727 0.69882 0.77372 1.00000
  P4 P 0.69882 0.12727 0.72628 1.00000
  N1 N 0.61937 0.89158 0.81528 1.00000
  N2 N 0.89158 0.61937 0.68472 1.00000
  N3 N 0.38063 0.10842 0.18472 1.00000
  N4 N 0.10842 0.38063 0.31528 1.00000
  N5 N 0.86948 0.17105 0.98725 1.00000
  N6 N 0.17105 0.86948 0.51275 1.00000
  N7 N 0.13052 0.82895 0.01275 1.00000
  N8 N 0.82895 0.13052 0.48725 1.00000
  N9 N 0.52784 0.29448 0.64278 1.00000
  N10 N 0.29448 0.52784 0.85722 1.00000
  N11 N 0.47216 0.70552 0.35722 1.00000
  N12 N 0.70552 0.47216 0.14278 1.00000
Get direct link