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Sr2PuCrN5

Alexandria ALEX

Alex-ID: agm005164166 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2PuCrN5
Alex-ID
agm005164166
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
276.87
ų
Cell a
3.4980
Å
Cell b
7.3955
Å
Cell c
11.0152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PuCrN5
Sr
4.00 · 22.2%
Pu
2.00 · 11.1%
Cr
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-0.9920
eV/atom
Corrected total energy
-152.0488
eV
Raw total energy
-152.0488
eV

Electronic Structure

Indirect band gap
0.0570
eV
Direct band gap
0.1186
eV
DOS at Fermi level
7.1803
Total magnetisation
6.0249
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

Sr2CrN3 SrN6 Pu3CrN6 Sr3CrN4

Computed at

2023-01-16 18:46:27.978934

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: agm005164166).

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 agm005164166
data_agm005164166
_cell_length_a     3.49801
_cell_length_b     7.39550
_cell_length_c     11.01520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.67980
_cell_volume       276.87460
_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 0.85798 0.71597 0.83106 1.00000
  Sr2 Sr 0.10689 0.21377 0.67067 1.00000
  Sr3 Sr 0.14202 0.28403 0.33106 1.00000
  Sr4 Sr 0.89311 0.78623 0.17067 1.00000
  Pu1 Pu 0.80160 0.60320 0.53302 1.00000
  Pu2 Pu 0.19840 0.39680 0.03302 1.00000
  Cr1 Cr 0.54527 0.09054 0.92913 1.00000
  Cr2 Cr 0.45473 0.90946 0.42913 1.00000
  N1 N 0.33518 0.67035 0.00870 1.00000
  N2 N 0.67099 0.34198 0.90486 1.00000
  N3 N 0.49736 0.99472 0.79359 1.00000
  N4 N 0.29316 0.58633 0.65181 1.00000
  N5 N 0.95884 0.91769 0.50112 1.00000
  N6 N 0.66482 0.32965 0.50870 1.00000
  N7 N 0.32901 0.65802 0.40486 1.00000
  N8 N 0.50264 0.00528 0.29359 1.00000
  N9 N 0.70684 0.41367 0.15181 1.00000
  N10 N 0.04116 0.08231 0.00112 1.00000
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