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LiSm3U3N8

Alexandria ALEX

Alex-ID: agm004701736 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiSm3U3N8
Alex-ID
agm004701736
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
226.81
ų
Cell a
6.8601
Å
Cell b
6.8593
Å
Cell c
6.8306
Å
α angle
120.13
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm3U3N8
Li
1.00 · 6.7%
Sm
3.00 · 20.0%
U
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2842
eV/atom
Formation energy
-1.3336
eV/atom
Corrected total energy
-133.5725
eV
Raw total energy
-133.5725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
10.4490
Total magnetisation
0.8952
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Sm2UN4 Sm2UN3 LiUN2 U4N7

Computed at

2023-02-08 19:11:56.160551

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: agm004701736).

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 agm004701736
data_agm004701736
_cell_length_a     6.86010
_cell_length_b     6.85927
_cell_length_c     6.83055
_cell_angle_alpha  120.13191
_cell_angle_beta   90.00007
_cell_angle_gamma  120.00395
_cell_volume       226.80583
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  N1 N 0.25938 0.51875 0.27814 1.00000
  N2 N 0.74062 0.48125 0.72186 1.00000
  N3 N 0.75763 0.51527 0.29873 1.00000
  N4 N 0.24237 0.48473 0.70127 1.00000
  N5 N 0.75740 0.04094 0.29842 1.00000
  N6 N 0.24260 0.95906 0.70158 1.00000
  N7 N 0.28354 0.04094 0.29843 1.00000
  N8 N 0.71646 0.95906 0.70157 1.00000
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