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La6PuN8

Alexandria ALEX

Alex-ID: agm005999534 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La6PuN8
Alex-ID
agm005999534
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
260.37
ų
Cell a
6.6864
Å
Cell b
6.6864
Å
Cell c
6.6864
Å
α angle
71.35
°
β angle
71.35
°
γ angle
71.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6PuN8
La
6.00 · 40.0%
Pu
1.00 · 6.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1767
eV/atom
Formation energy
-1.3094
eV/atom
Corrected total energy
-127.1570
eV
Raw total energy
-127.1570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8057
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

La2PuN4 LaN

Computed at

2023-08-31 10:09:42.527228

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: agm005999534).

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 agm005999534
data_agm005999534
_cell_length_a     6.68641
_cell_length_b     6.68641
_cell_length_c     6.68641
_cell_angle_alpha  71.34957
_cell_angle_beta   71.34957
_cell_angle_gamma  71.34957
_cell_volume       260.36795
_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
  La1 La 0.04430 0.49343 0.71404 1.00000
  La2 La 0.28596 0.95570 0.50657 1.00000
  La3 La 0.50657 0.28596 0.95570 1.00000
  La4 La 0.49343 0.71404 0.04430 1.00000
  La5 La 0.71404 0.04430 0.49343 1.00000
  La6 La 0.95570 0.50657 0.28596 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  N1 N 0.15375 0.68345 0.91266 1.00000
  N2 N 0.08734 0.84625 0.31655 1.00000
  N3 N 0.31655 0.08734 0.84625 1.00000
  N4 N 0.68093 0.68093 0.68093 1.00000
  N5 N 0.31907 0.31907 0.31907 1.00000
  N6 N 0.68345 0.91266 0.15375 1.00000
  N7 N 0.91266 0.15375 0.68345 1.00000
  N8 N 0.84625 0.31655 0.08734 1.00000
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