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Cs2Y2SnS6

Alexandria ALEX

Alex-ID: agm004583245 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Y2SnS6
Alex-ID
agm004583245
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.98
ų
Cell a
6.8717
Å
Cell b
6.8717
Å
Cell c
8.6290
Å
α angle
98.00
°
β angle
98.00
°
γ angle
119.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Y2SnS6
Cs
2.00 · 18.2%
Y
2.00 · 18.2%
Sn
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-1.8101
eV/atom
Corrected total energy
-63.3171
eV
Raw total energy
-59.3363
eV

Electronic Structure

Indirect band gap
1.5065
eV
Direct band gap
1.6545
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs2SnS3 Cs2Y4Sn2S11 CsY5S8

Computed at

2022-06-25 02:50:50.009329

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: agm004583245).

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 agm004583245
data_agm004583245
_cell_length_a     6.87171
_cell_length_b     6.87171
_cell_length_c     8.62903
_cell_angle_alpha  97.99795
_cell_angle_beta   97.99795
_cell_angle_gamma  119.72742
_cell_volume       339.98227
_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 0.82994 0.17006 0.00000 1.00000
  Cs2 Cs 0.17006 0.82994 0.00000 1.00000
  Y1 Y 0.33255 0.66745 0.50000 1.00000
  Y2 Y 0.66745 0.33255 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74631 0.74631 0.67479 1.00000
  S2 S 0.06246 0.38013 0.67734 1.00000
  S3 S 0.25369 0.25369 0.32521 1.00000
  S4 S 0.38013 0.06246 0.67734 1.00000
  S5 S 0.93754 0.61987 0.32266 1.00000
  S6 S 0.61987 0.93754 0.32266 1.00000
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