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InSCl3

Alexandria ALEX

Alex-ID: agm005774241 · Space group: C2/c (#15)

Basic Information

Formula
InSCl3
Alex-ID
agm005774241
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
740.59
ų
Cell a
12.9714
Å
Cell b
7.8046
Å
Cell c
7.8046
Å
α angle
110.22
°
β angle
91.54
°
γ angle
91.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSCl3
In
4.00 · 20.0%
S
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
-1.1868
eV/atom
Corrected total energy
-66.3703
eV
Raw total energy
-63.7165
eV

Electronic Structure

Indirect band gap
1.0452
eV
Direct band gap
1.0452
eV
DOS at Fermi level
-0.0562
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_8840_spg15

Decomposition

InSCl In(S4Cl)4 InCl3

Computed at

2023-07-06 08:47:28.479001

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: agm005774241).

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 agm005774241
data_agm005774241
_cell_length_a     12.97139
_cell_length_b     7.80455
_cell_length_c     7.80459
_cell_angle_alpha  110.22090
_cell_angle_beta   91.54004
_cell_angle_gamma  91.53601
_cell_volume       740.59085
_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 0.75001 0.85460 0.14539 1.00000
  In2 In 0.24999 0.14540 0.85461 1.00000
  In3 In 0.75000 0.14133 0.85867 1.00000
  In4 In 0.25000 0.85867 0.14133 1.00000
  S1 S 0.93393 0.44671 0.45280 1.00000
  S2 S 0.56606 0.54720 0.55329 1.00000
  S3 S 0.06607 0.55329 0.54720 1.00000
  S4 S 0.43394 0.45280 0.44671 1.00000
  Cl1 Cl 0.16723 0.15061 0.14643 1.00000
  Cl2 Cl 0.33276 0.85357 0.84940 1.00000
  Cl3 Cl 0.83277 0.84939 0.85357 1.00000
  Cl4 Cl 0.66724 0.14643 0.15060 1.00000
  Cl5 Cl 0.12239 0.07786 0.62324 1.00000
  Cl6 Cl 0.37762 0.37676 0.92214 1.00000
  Cl7 Cl 0.87761 0.92214 0.37676 1.00000
  Cl8 Cl 0.62238 0.62324 0.07786 1.00000
  Cl9 Cl 0.62167 0.07433 0.62859 1.00000
  Cl10 Cl 0.87833 0.37140 0.92567 1.00000
  Cl11 Cl 0.37833 0.92567 0.37141 1.00000
  Cl12 Cl 0.12167 0.62860 0.07433 1.00000
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