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Sr3Pu2N4

Alexandria ALEX

Alex-ID: agm005690118 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Pu2N4
Alex-ID
agm005690118
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.06
ų
Cell a
3.7796
Å
Cell b
6.5252
Å
Cell c
7.8407
Å
α angle
78.92
°
β angle
76.05
°
γ angle
73.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pu2N4
Sr
3.00 · 33.3%
Pu
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-1.0224
eV/atom
Corrected total energy
-74.7434
eV
Raw total energy
-74.7434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
11.9510
Total magnetisation
9.1676
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

SrPuN2 Sr

Computed at

2023-06-27 19:55:39.288082

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: agm005690118).

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 agm005690118
data_agm005690118
_cell_length_a     3.77958
_cell_length_b     6.52524
_cell_length_c     7.84075
_cell_angle_alpha  78.91769
_cell_angle_beta   76.05317
_cell_angle_gamma  73.16524
_cell_volume       178.06352
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.19223 0.40941 0.20613 1.00000
  Sr3 Sr 0.80777 0.59059 0.79387 1.00000
  Pu1 Pu 0.60707 0.17166 0.61421 1.00000
  Pu2 Pu 0.39293 0.82834 0.38579 1.00000
  N1 N 0.79736 0.05742 0.34785 1.00000
  N2 N 0.20264 0.94258 0.65215 1.00000
  N3 N 0.42105 0.29196 0.86594 1.00000
  N4 N 0.57895 0.70804 0.13406 1.00000
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