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Ce3PuNp4N8

Alexandria ALEX

Alex-ID: agm044462767 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3PuNp4N8
Alex-ID
agm044462767
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
240.66
ų
Cell a
7.0125
Å
Cell b
7.0125
Å
Cell c
7.0125
Å
α angle
59.43
°
β angle
59.43
°
γ angle
59.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3PuNp4N8
Ce
3.00 · 18.8%
Pu
1.00 · 6.3%
Np
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.4448
eV/atom
Corrected total energy
-170.6331
eV
Raw total energy
-170.6331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
38.3668
Total magnetisation
-7.1235
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce4Pu3NpN8 Ce4PuNp3N8 NpN

Computed at

2025-01-21 07:01:59

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: agm044462767).

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 agm044462767
data_agm044462767
_cell_length_a     7.01253
_cell_length_b     7.01253
_cell_length_c     7.01253
_cell_angle_alpha  59.42600
_cell_angle_beta   59.42600
_cell_angle_gamma  59.42600
_cell_volume       240.65739
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  Np4 Np 0.50000 0.00000 0.50000 1.00000
  N1 N 0.75636 0.26034 0.75636 1.00000
  N2 N 0.75636 0.75636 0.26034 1.00000
  N3 N 0.74178 0.74178 0.74178 1.00000
  N4 N 0.26034 0.75636 0.75636 1.00000
  N5 N 0.73966 0.24364 0.24364 1.00000
  N6 N 0.25822 0.25822 0.25822 1.00000
  N7 N 0.24364 0.24364 0.73966 1.00000
  N8 N 0.24364 0.73966 0.24364 1.00000
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