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Pu6BrN8

Alexandria ALEX

Alex-ID: agm072897249 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pu6BrN8
Alex-ID
agm072897249
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
281.45
ų
Cell a
6.5539
Å
Cell b
6.5539
Å
Cell c
6.5539
Å
α angle
90.67
°
β angle
90.67
°
γ angle
90.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6BrN8
Pu
6.00 · 40.0%
Br
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2123
eV/atom
Formation energy
-1.2227
eV/atom
Corrected total energy
-169.6253
eV
Raw total energy
-169.6253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
36.0302
Total magnetisation
23.0000
μB

Additional Information

Prototype ID

AB6C8_360_spg148

Decomposition

Pu2BrN2 Pu2N3

Computed at

2024-10-06 22:55:08.558489

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: agm072897249).

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 agm072897249
data_agm072897249
_cell_length_a     6.55385
_cell_length_b     6.55385
_cell_length_c     6.55385
_cell_angle_alpha  90.67106
_cell_angle_beta   90.67106
_cell_angle_gamma  90.67106
_cell_volume       281.44905
_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 0.17943 0.60510 0.33353 1.00000
  Pu2 Pu 0.33353 0.17943 0.60510 1.00000
  Pu3 Pu 0.60510 0.33353 0.17943 1.00000
  Pu4 Pu 0.82057 0.39490 0.66647 1.00000
  Pu5 Pu 0.66647 0.82057 0.39490 1.00000
  Pu6 Pu 0.39490 0.66647 0.82057 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  N1 N 0.30723 0.30723 0.30723 1.00000
  N2 N 0.69277 0.69277 0.69277 1.00000
  N3 N 0.64924 0.16060 0.47369 1.00000
  N4 N 0.47369 0.64924 0.16060 1.00000
  N5 N 0.16060 0.47369 0.64924 1.00000
  N6 N 0.35076 0.83940 0.52631 1.00000
  N7 N 0.52631 0.35076 0.83940 1.00000
  N8 N 0.83940 0.52631 0.35076 1.00000
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