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Sm2Pu(CrN2)3

Alexandria ALEX

Alex-ID: agm044714730 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Pu(CrN2)3
Alex-ID
agm044714730
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.04
ų
Cell a
5.6927
Å
Cell b
5.6927
Å
Cell c
5.4454
Å
α angle
79.96
°
β angle
79.96
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Pu(CrN2)3
Sm
2.00 · 16.7%
Pu
1.00 · 8.3%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
-1.0027
eV/atom
Corrected total energy
-112.3968
eV
Raw total energy
-112.3968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
5.0230
Total magnetisation
11.6058
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PuCrN2 SmN CrN

Computed at

2024-08-08 02:02:11.052178

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: agm044714730).

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 agm044714730
data_agm044714730
_cell_length_a     5.69271
_cell_length_b     5.69271
_cell_length_c     5.44539
_cell_angle_alpha  79.95901
_cell_angle_beta   79.95901
_cell_angle_gamma  120.11181
_cell_volume       143.03851
_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
  Sm1 Sm 0.66746 0.33254 0.00000 1.00000
  Sm2 Sm 0.33254 0.66746 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.83952 0.16048 0.50000 1.00000
  Cr2 Cr 0.16048 0.83952 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  N1 N 0.58455 0.90296 0.29111 1.00000
  N2 N 0.77651 0.77651 0.70766 1.00000
  N3 N 0.41545 0.09704 0.70889 1.00000
  N4 N 0.90296 0.58455 0.29111 1.00000
  N5 N 0.22349 0.22349 0.29234 1.00000
  N6 N 0.09704 0.41545 0.70889 1.00000
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