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Cs3SnS3

Alexandria ALEX

Alex-ID: agm005898565 · Space group: R3m (#160)

Basic Information

Formula
Cs3SnS3
Alex-ID
agm005898565
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
290.35
ų
Cell a
6.9534
Å
Cell b
7.3205
Å
Cell c
7.3205
Å
α angle
110.46
°
β angle
108.46
°
γ angle
108.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3SnS3
Cs
3.00 · 42.9%
Sn
1.00 · 14.3%
S
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-1.1691
eV/atom
Corrected total energy
-27.1381
eV
Raw total energy
-25.1477
eV

Electronic Structure

Indirect band gap
0.3286
eV
Direct band gap
0.5354
eV
DOS at Fermi level
0.7347
Total magnetisation
1.0124
μB

Additional Information

Prototype ID

AB3C3_1_spg160

Decomposition

Cs4SnS4 Sn

Computed at

2023-08-07 20:59:47.900802

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: agm005898565).

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 agm005898565
data_agm005898565
_cell_length_a     6.95335
_cell_length_b     7.32045
_cell_length_c     7.32045
_cell_angle_alpha  110.46468
_cell_angle_beta   108.45849
_cell_angle_gamma  108.45849
_cell_volume       290.35163
_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
  Cs1 Cs 0.54670 0.55351 0.55351 1.00000
  Cs2 Cs 0.99319 0.00000 0.44649 1.00000
  Cs3 Cs 0.99319 0.44649 0.00000 1.00000
  Sn1 Sn 0.43830 0.00000 0.00000 1.00000
  S1 S 0.11028 0.66362 0.66362 1.00000
  S2 S 0.44667 1.00000 0.33638 1.00000
  S3 S 0.44667 0.33638 1.00000 1.00000
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