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As(S3Cl)2

Alexandria ALEX

Alex-ID: agm005669128 · Space group: P2_1/c (#14)

Basic Information

Formula
As(S3Cl)2
Alex-ID
agm005669128
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
486.87
ų
Cell a
19.5177
Å
Cell b
6.7995
Å
Cell c
6.8458
Å
α angle
90.00
°
β angle
147.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As(S3Cl)2
As
2.00 · 11.1%
S
12.00 · 66.7%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-0.5899
eV/atom
Corrected total energy
-74.4613
eV
Raw total energy
-66.4997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3222_spg14

Decomposition

SCl AsS5Cl

Computed at

2023-07-09 19:50:52.081010

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: agm005669128).

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 agm005669128
data_agm005669128
_cell_length_a     19.51768
_cell_length_b     6.79952
_cell_length_c     6.84582
_cell_angle_alpha  90.00001
_cell_angle_beta   147.59560
_cell_angle_gamma  89.99999
_cell_volume       486.86580
_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
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  S1 S 0.86702 0.67578 0.16052 1.00000
  S2 S 0.94863 0.61115 0.61209 1.00000
  S3 S 0.05289 0.83734 0.96094 1.00000
  S4 S 0.44711 0.33734 0.53906 1.00000
  S5 S 0.55137 0.11115 0.88791 1.00000
  S6 S 0.63298 0.17578 0.33948 1.00000
  S7 S 0.13298 0.32422 0.83948 1.00000
  S8 S 0.05137 0.38885 0.38791 1.00000
  S9 S 0.94711 0.16266 0.03906 1.00000
  S10 S 0.55289 0.66266 0.46094 1.00000
  S11 S 0.44863 0.88885 0.11209 1.00000
  S12 S 0.36702 0.82422 0.66052 1.00000
  Cl1 Cl 0.81368 0.16352 0.19534 1.00000
  Cl2 Cl 0.68632 0.66352 0.30466 1.00000
  Cl3 Cl 0.31368 0.33648 0.69534 1.00000
  Cl4 Cl 0.18632 0.83648 0.80466 1.00000
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