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LiUSN

Alexandria ALEX

Alex-ID: agm005191440 · Space group: R-3m (#166)

Basic Information

Formula
LiUSN
Alex-ID
agm005191440
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
128.30
ų
Cell a
3.8440
Å
Cell b
3.8440
Å
Cell c
10.2686
Å
α angle
79.21
°
β angle
79.21
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiUSN
Li
2.00 · 25.0%
U
2.00 · 25.0%
S
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.7097
eV/atom
Corrected total energy
-64.2414
eV
Raw total energy
-62.9144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.2251
Total magnetisation
4.0096
μB

Additional Information

Prototype ID

ABCD_2_spg166

Decomposition

U2SN2 Li2S

Computed at

2022-07-10 13:51:10.963718

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: agm005191440).

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 agm005191440
data_agm005191440
_cell_length_a     3.84403
_cell_length_b     3.84403
_cell_length_c     10.26861
_cell_angle_alpha  79.21211
_cell_angle_beta   79.21211
_cell_angle_gamma  60.00000
_cell_volume       128.30006
_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 0.69485 0.69485 0.91545 1.00000
  Li2 Li 0.30515 0.30515 0.08455 1.00000
  U1 U 0.11989 0.11989 0.64031 1.00000
  U2 U 0.88011 0.88011 0.35969 1.00000
  S1 S 0.61110 0.61110 0.16671 1.00000
  S2 S 0.38890 0.38890 0.83329 1.00000
  N1 N 0.80438 0.80438 0.58687 1.00000
  N2 N 0.19562 0.19562 0.41313 1.00000
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