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U3SnS8

Alexandria ALEX

Alex-ID: agm017887277 · Space group: R-3m (#166)

Basic Information

Formula
U3SnS8
Alex-ID
agm017887277
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.71
ų
Cell a
8.2031
Å
Cell b
8.2031
Å
Cell c
8.2031
Å
α angle
58.25
°
β angle
58.25
°
γ angle
58.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3SnS8
U
3.00 · 25.0%
Sn
1.00 · 8.3%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-1.5643
eV/atom
Corrected total energy
-89.6588
eV
Raw total energy
-84.3511
eV

Electronic Structure

Indirect band gap
0.0021
eV
Direct band gap
0.0040
eV
DOS at Fermi level
15.9358
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB3C8_22_spg166

Decomposition

US2 SnS2

Computed at

2024-12-06 09:01:53

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: agm017887277).

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 agm017887277
data_agm017887277
_cell_length_a     8.20311
_cell_length_b     8.20311
_cell_length_c     8.20311
_cell_angle_alpha  58.25432
_cell_angle_beta   58.25432
_cell_angle_gamma  58.25432
_cell_volume       374.71152
_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
  U1 U 0.00000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  U3 U 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  S1 S 0.26539 0.26539 0.26539 1.00000
  S2 S 0.73461 0.73461 0.73461 1.00000
  S3 S 0.25117 0.70823 0.25117 1.00000
  S4 S 0.25117 0.25117 0.70823 1.00000
  S5 S 0.70823 0.25117 0.25117 1.00000
  S6 S 0.29177 0.74883 0.74883 1.00000
  S7 S 0.74883 0.74883 0.29177 1.00000
  S8 S 0.74883 0.29177 0.74883 1.00000
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