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Cs2Dy2SnS6

Alexandria ALEX

Alex-ID: agm004583802 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Dy2SnS6
Alex-ID
agm004583802
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.45
ų
Cell a
6.8648
Å
Cell b
6.8648
Å
Cell c
8.6317
Å
α angle
97.98
°
β angle
97.98
°
γ angle
119.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Dy2SnS6
Cs
2.00 · 18.2%
Dy
2.00 · 18.2%
Sn
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.8055
eV/atom
Corrected total energy
-59.5482
eV
Raw total energy
-55.5674
eV

Electronic Structure

Indirect band gap
1.4801
eV
Direct band gap
1.6336
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs2SnS3 Cs2Sn2S5 CsDy3S5

Computed at

2022-06-25 02:18:17.822882

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: agm004583802).

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 agm004583802
data_agm004583802
_cell_length_a     6.86481
_cell_length_b     6.86481
_cell_length_c     8.63169
_cell_angle_alpha  97.98045
_cell_angle_beta   97.98045
_cell_angle_gamma  119.73092
_cell_volume       339.45217
_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 0.83004 0.16996 0.00000 1.00000
  Cs2 Cs 0.16996 0.83004 0.00000 1.00000
  Dy1 Dy 0.33254 0.66746 0.50000 1.00000
  Dy2 Dy 0.66746 0.33254 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.74578 0.74578 0.67465 1.00000
  S2 S 0.06228 0.38050 0.67718 1.00000
  S3 S 0.25422 0.25422 0.32535 1.00000
  S4 S 0.38050 0.06228 0.67718 1.00000
  S5 S 0.93772 0.61950 0.32282 1.00000
  S6 S 0.61950 0.93772 0.32282 1.00000
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