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In(SeS3)2

Alexandria ALEX

Alex-ID: agm005673635 · Space group: C2/c (#15)

Basic Information

Formula
In(SeS3)2
Alex-ID
agm005673635
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
607.56
ų
Cell a
12.2251
Å
Cell b
5.1403
Å
Cell c
12.2251
Å
α angle
62.79
°
β angle
77.21
°
γ angle
62.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(SeS3)2
In
2.00 · 11.1%
Se
4.00 · 22.2%
S
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
-0.3467
eV/atom
Corrected total energy
-75.2717
eV
Raw total energy
-67.3102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
5.8066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3328_spg15

Decomposition

In2S3 SeS7 Se

Computed at

2023-07-10 12:43:19.610602

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: agm005673635).

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 agm005673635
data_agm005673635
_cell_length_a     12.22514
_cell_length_b     5.14027
_cell_length_c     12.22514
_cell_angle_alpha  62.79200
_cell_angle_beta   77.21113
_cell_angle_gamma  62.79197
_cell_volume       607.55933
_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
  In1 In 0.71693 0.75000 0.28307 1.00000
  In2 In 0.28307 0.25000 0.71693 1.00000
  Se1 Se 0.26451 0.11277 0.08888 1.00000
  Se2 Se 0.91112 0.38723 0.73549 1.00000
  Se3 Se 0.73549 0.88723 0.91112 1.00000
  Se4 Se 0.08888 0.61277 0.26451 1.00000
  S1 S 0.42291 0.51332 0.68268 1.00000
  S2 S 0.31732 0.98668 0.57709 1.00000
  S3 S 0.57709 0.48668 0.31732 1.00000
  S4 S 0.68268 0.01332 0.42291 1.00000
  S5 S 0.99816 0.09295 0.63392 1.00000
  S6 S 0.36608 0.40705 0.00184 1.00000
  S7 S 0.00184 0.90705 0.36608 1.00000
  S8 S 0.63392 0.59295 0.99816 1.00000
  S9 S 0.24549 0.88368 0.94635 1.00000
  S10 S 0.05365 0.61632 0.75451 1.00000
  S11 S 0.75451 0.11632 0.05365 1.00000
  S12 S 0.94635 0.38368 0.24549 1.00000
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