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Rb3Pu3NpN8

Alexandria ALEX

Alex-ID: agm046073382 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb3Pu3NpN8
Alex-ID
agm046073382
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
286.09
ų
Cell a
7.8642
Å
Cell b
7.8642
Å
Cell c
7.8642
Å
α angle
52.83
°
β angle
52.83
°
γ angle
52.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Pu3NpN8
Rb
3.00 · 20.0%
Pu
3.00 · 20.0%
Np
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.9430
eV/atom
Corrected total energy
-136.6045
eV
Raw total energy
-136.6045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
24.4515
Total magnetisation
10.0014
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Np7N12 Pu2N3 RbN3 Rb

Computed at

2025-01-21 06:53:49

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: agm046073382).

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 agm046073382
data_agm046073382
_cell_length_a     7.86415
_cell_length_b     7.86415
_cell_length_c     7.86415
_cell_angle_alpha  52.83123
_cell_angle_beta   52.83123
_cell_angle_gamma  52.83123
_cell_volume       286.08939
_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
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  N1 N 0.78519 0.78519 0.78519 1.00000
  N2 N 0.21481 0.21481 0.21481 1.00000
  N3 N 0.29327 0.29327 0.77075 1.00000
  N4 N 0.70673 0.70673 0.22925 1.00000
  N5 N 0.77075 0.29327 0.29327 1.00000
  N6 N 0.22925 0.70673 0.70673 1.00000
  N7 N 0.29327 0.77075 0.29327 1.00000
  N8 N 0.70673 0.22925 0.70673 1.00000
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