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Cs2InS9

Alexandria ALEX

Alex-ID: agm101972768 · Space group: P1 (#1)

Basic Information

Formula
Cs2InS9
Alex-ID
agm101972768
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
436.26
ų
Cell a
5.7797
Å
Cell b
10.6725
Å
Cell c
11.5583
Å
α angle
41.80
°
β angle
112.81
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2InS9
Cs
2.00 · 16.7%
In
1.00 · 8.3%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.9217
eV/atom
Corrected total energy
-52.6899
eV
Raw total energy
-46.7187
eV

Electronic Structure

Indirect band gap
0.4496
eV
Direct band gap
0.4838
eV
DOS at Fermi level
0.1110
Total magnetisation
0.9973
μB

Additional Information

Prototype ID

AB2C9_967_spg1

Decomposition

CsS3 CsS10 CsInS2

Computed at

2025-05-24 02:48:58

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: agm101972768).

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 agm101972768
data_agm101972768
_cell_length_a     5.77972
_cell_length_b     10.67249
_cell_length_c     11.55826
_cell_angle_alpha  41.80174
_cell_angle_beta   112.81246
_cell_angle_gamma  110.15429
_cell_volume       436.26163
_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 0.62352 0.47347 0.91816 1.00000
  Cs2 Cs 0.02349 0.58401 0.30075 1.00000
  In1 In 0.83082 0.17383 0.82584 1.00000
  S1 S 0.74056 0.73000 0.42974 1.00000
  S2 S 0.97884 0.53341 0.67412 1.00000
  S3 S 0.32048 0.44548 0.17710 1.00000
  S4 S 0.42636 0.30369 0.71607 1.00000
  S5 S 0.10002 0.13697 0.72426 1.00000
  S6 S 0.12217 0.04334 0.12324 1.00000
  S7 S 0.28684 0.72115 0.96082 1.00000
  S8 S 0.93386 0.99234 0.27837 1.00000
  S9 S 0.61301 0.86231 0.87153 1.00000
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