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Sr2PuN3

Alexandria ALEX

Alex-ID: agm005665104 · Space group: R-3c (#167)

Basic Information

Formula
Sr2PuN3
Alex-ID
agm005665104
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
199.05
ų
Cell a
6.1255
Å
Cell b
6.1255
Å
Cell c
7.0732
Å
α angle
64.34
°
β angle
64.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PuN3
Sr
4.00 · 33.3%
Pu
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3343
eV/atom
Formation energy
-0.7861
eV/atom
Corrected total energy
-92.5698
eV
Raw total energy
-92.5698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.6633
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3_670_spg167

Decomposition

SrPuN2 Sr4PuN5

Computed at

2023-08-23 22:44:04.731272

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: agm005665104).

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 agm005665104
data_agm005665104
_cell_length_a     6.12555
_cell_length_b     6.12549
_cell_length_c     7.07323
_cell_angle_alpha  64.34256
_cell_angle_beta   64.33957
_cell_angle_gamma  60.00008
_cell_volume       199.05122
_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
  Sr1 Sr 0.17354 0.17353 0.47940 1.00000
  Sr2 Sr 0.32646 0.32647 0.02060 1.00000
  Sr3 Sr 0.82646 0.82647 0.52060 1.00000
  Sr4 Sr 0.67354 0.67353 0.97939 1.00000
  Pu1 Pu 0.50001 0.50000 0.49999 1.00000
  Pu2 Pu 0.00001 0.00001 0.99999 1.00000
  N1 N 0.84136 0.65862 0.25001 1.00000
  N2 N 0.25000 0.84137 0.25000 1.00000
  N3 N 0.75000 0.15862 0.75000 1.00000
  N4 N 0.34136 0.75001 0.75001 1.00000
  N5 N 0.15863 0.34137 0.75000 1.00000
  N6 N 0.65863 0.25000 0.25000 1.00000
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