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Li3U(SnS3)2

Alexandria ALEX

Alex-ID: agm004635229 · Space group: C2/m (#12)

Basic Information

Formula
Li3U(SnS3)2
Alex-ID
agm004635229
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.46
ų
Cell a
7.0839
Å
Cell b
7.0839
Å
Cell c
6.4672
Å
α angle
99.62
°
β angle
99.62
°
γ angle
121.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3U(SnS3)2
Li
3.00 · 25.0%
U
1.00 · 8.3%
Sn
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-1.3562
eV/atom
Corrected total energy
-66.0745
eV
Raw total energy
-62.0937
eV

Electronic Structure

Indirect band gap
0.4656
eV
Direct band gap
0.4691
eV
DOS at Fermi level
0.5335
Total magnetisation
0.9995
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Li3US4 SnS

Computed at

2022-06-27 19:08:26.389694

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: agm004635229).

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 agm004635229
data_agm004635229
_cell_length_a     7.08387
_cell_length_b     7.08387
_cell_length_c     6.46723
_cell_angle_alpha  99.61927
_cell_angle_beta   99.61927
_cell_angle_gamma  121.06599
_cell_volume       261.45720
_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 0.14247 0.85753 0.50000 1.00000
  Li2 Li 0.85753 0.14247 0.50000 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.32894 0.67106 0.00000 1.00000
  Sn2 Sn 0.67106 0.32894 0.00000 1.00000
  S1 S 0.92085 0.61746 0.74787 1.00000
  S2 S 0.76397 0.76397 0.24185 1.00000
  S3 S 0.07915 0.38254 0.25213 1.00000
  S4 S 0.61746 0.92085 0.74787 1.00000
  S5 S 0.23603 0.23603 0.75815 1.00000
  S6 S 0.38254 0.07915 0.25213 1.00000
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