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PuNp2N3

Alexandria ALEX

Alex-ID: agm016484802 · Space group: C2/c (#15)

Basic Information

Formula
PuNp2N3
Alex-ID
agm016484802
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
176.71
ų
Cell a
6.0046
Å
Cell b
6.0046
Å
Cell c
6.0010
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp2N3
Pu
2.00 · 16.7%
Np
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.3388
eV/atom
Corrected total energy
-144.2067
eV
Raw total energy
-144.2067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
27.7435
Total magnetisation
-22.9469
μB

Additional Information

Prototype ID

AB2C3_231_spg63

Decomposition

Pu4NpN5 NpN

Computed at

2025-04-15 07:45:42

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: agm016484802).

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 agm016484802
data_agm016484802
_cell_length_a     6.00459
_cell_length_b     6.00459
_cell_length_c     6.00101
_cell_angle_alpha  80.39237
_cell_angle_beta   99.60763
_cell_angle_gamma  60.03656
_cell_volume       176.70903
_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 0.58244 0.58244 0.75000 1.00000
  Pu2 Pu 0.41756 0.41756 0.25000 1.00000
  Np1 Np 0.91655 0.91655 0.75000 1.00000
  Np2 Np 0.25176 0.25176 0.75000 1.00000
  Np3 Np 0.08345 0.08345 0.25000 1.00000
  Np4 Np 0.74824 0.74824 0.25000 1.00000
  N1 N 0.67216 0.15635 0.00131 1.00000
  N2 N 0.84365 0.32784 0.50131 1.00000
  N3 N 0.00000 0.50000 0.00000 1.00000
  N4 N 0.32784 0.84365 0.99869 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.15635 0.67216 0.49869 1.00000
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