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Cs2S6I

Alexandria ALEX

Alex-ID: agm005668300 · Space group: C2/m (#12)

Basic Information

Formula
Cs2S6I
Alex-ID
agm005668300
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.91
ų
Cell a
6.1732
Å
Cell b
8.3850
Å
Cell c
8.3892
Å
α angle
86.31
°
β angle
114.52
°
γ angle
114.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2S6I
Cs
2.00 · 22.2%
S
6.00 · 66.7%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1026
eV/atom
Formation energy
-0.9068
eV/atom
Corrected total energy
-36.1892
eV
Raw total energy
-32.2084
eV

Electronic Structure

Indirect band gap
0.1852
eV
Direct band gap
0.4855
eV
DOS at Fermi level
0.8608
Total magnetisation
1.0298
μB

Additional Information

Prototype ID

AB2C6_3253_spg12

Decomposition

CsS3 CsS10 CsI

Computed at

2023-07-09 17:09:45.258667

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: agm005668300).

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 agm005668300
data_agm005668300
_cell_length_a     6.17323
_cell_length_b     8.38502
_cell_length_c     8.38916
_cell_angle_alpha  86.31143
_cell_angle_beta   114.52231
_cell_angle_gamma  114.04581
_cell_volume       357.91056
_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 0.50202 0.79323 0.20670 1.00000
  Cs2 Cs 0.49798 0.20677 0.79330 1.00000
  S1 S 0.86850 0.52683 0.23401 1.00000
  S2 S 0.13150 0.47317 0.76599 1.00000
  S3 S 0.02363 0.67122 0.67088 1.00000
  S4 S 0.86062 0.23454 0.52313 1.00000
  S5 S 0.13938 0.76546 0.47687 1.00000
  S6 S 0.97637 0.32878 0.32912 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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