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Cu3Sn3S8

Alexandria ALEX

Alex-ID: agm005696539 · Space group: R-3m (#166)

Basic Information

Formula
Cu3Sn3S8
Alex-ID
agm005696539
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
283.73
ų
Cell a
7.3418
Å
Cell b
7.3418
Å
Cell c
7.3418
Å
α angle
60.62
°
β angle
60.62
°
γ angle
60.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Sn3S8
Cu
3.00 · 21.4%
Sn
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.6839
eV/atom
Corrected total energy
-67.0826
eV
Raw total energy
-61.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1478
Total magnetisation
0.5027
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Cu3SnS4 SnS2

Computed at

2023-06-29 11:18:07.058078

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: agm005696539).

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 agm005696539
data_agm005696539
_cell_length_a     7.34181
_cell_length_b     7.34181
_cell_length_c     7.34181
_cell_angle_alpha  60.61667
_cell_angle_beta   60.61667
_cell_angle_gamma  60.61667
_cell_volume       283.72701
_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
  Cu1 Cu 0.38828 0.38828 0.38828 1.00000
  Cu2 Cu 0.61172 0.61172 0.61172 1.00000
  Cu3 Cu 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 0.74824 0.74824 0.74824 1.00000
  S2 S 0.23442 0.76034 0.76034 1.00000
  S3 S 0.76034 0.23442 0.76034 1.00000
  S4 S 0.76034 0.76034 0.23442 1.00000
  S5 S 0.25176 0.25176 0.25176 1.00000
  S6 S 0.76558 0.23966 0.23966 1.00000
  S7 S 0.23966 0.76558 0.23966 1.00000
  S8 S 0.23966 0.23966 0.76558 1.00000
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