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Sm2PuU3N6

Alexandria ALEX

Alex-ID: agm033873341 · Space group: C2/m (#12)

Basic Information

Formula
Sm2PuU3N6
Alex-ID
agm033873341
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.48
ų
Cell a
7.8216
Å
Cell b
7.8216
Å
Cell c
6.9881
Å
α angle
76.89
°
β angle
76.89
°
γ angle
25.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PuU3N6
Sm
2.00 · 16.7%
Pu
1.00 · 8.3%
U
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-1.5691
eV/atom
Corrected total energy
-124.1877
eV
Raw total energy
-124.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.2035
Total magnetisation
2.0042
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Sm2UN3 PuU2N3

Computed at

2024-08-25 00:05:25.240661

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: agm033873341).

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 agm033873341
data_agm033873341
_cell_length_a     7.82155
_cell_length_b     7.82155
_cell_length_c     6.98811
_cell_angle_alpha  76.88919
_cell_angle_beta   76.88919
_cell_angle_gamma  25.72642
_cell_volume       180.47797
_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 0.83464 0.83464 0.33108 1.00000
  Sm2 Sm 0.16536 0.16536 0.66892 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.83413 0.83413 0.83484 1.00000
  U3 U 0.16587 0.16587 0.16516 1.00000
  N1 N 0.32676 0.32676 0.06853 1.00000
  N2 N 0.65941 0.65941 0.39806 1.00000
  N3 N 0.67324 0.67324 0.93147 1.00000
  N4 N 0.99501 0.99501 0.73611 1.00000
  N5 N 0.00499 0.00499 0.26389 1.00000
  N6 N 0.34059 0.34059 0.60194 1.00000
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