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Ag3Sn3S8

Alexandria ALEX

Alex-ID: agm005696547 · Space group: R-3m (#166)

Basic Information

Formula
Ag3Sn3S8
Alex-ID
agm005696547
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.14
ų
Cell a
7.7026
Å
Cell b
7.7026
Å
Cell c
7.7026
Å
α angle
59.73
°
β angle
59.73
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Sn3S8
Ag
3.00 · 21.4%
Sn
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.6298
eV/atom
Corrected total energy
-62.3995
eV
Raw total energy
-57.0918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5852
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

AgS9 SnS2 Ag2SnS3

Computed at

2023-06-29 11:09:51.242714

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: agm005696547).

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 agm005696547
data_agm005696547
_cell_length_a     7.70256
_cell_length_b     7.70256
_cell_length_c     7.70256
_cell_angle_alpha  59.72734
_cell_angle_beta   59.72734
_cell_angle_gamma  59.72734
_cell_volume       321.13922
_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
  Ag1 Ag 0.38583 0.38583 0.38583 1.00000
  Ag2 Ag 0.61417 0.61417 0.61417 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75469 0.75469 0.75469 1.00000
  S2 S 0.21728 0.75745 0.75745 1.00000
  S3 S 0.75745 0.21728 0.75745 1.00000
  S4 S 0.75745 0.75745 0.21728 1.00000
  S5 S 0.24531 0.24531 0.24531 1.00000
  S6 S 0.78272 0.24255 0.24255 1.00000
  S7 S 0.24255 0.78272 0.24255 1.00000
  S8 S 0.24255 0.24255 0.78272 1.00000
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