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Ag(S3Cl)2

Alexandria ALEX

Alex-ID: agm005673944 · Space group: C2/c (#15)

Basic Information

Formula
Ag(S3Cl)2
Alex-ID
agm005673944
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
537.71
ų
Cell a
7.9410
Å
Cell b
7.9410
Å
Cell c
10.2180
Å
α angle
68.28
°
β angle
68.28
°
γ angle
69.09
°

Composition

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

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.6007
eV/atom
Corrected total energy
-71.0590
eV
Raw total energy
-63.0975
eV

Electronic Structure

Indirect band gap
0.0898
eV
Direct band gap
0.0898
eV
DOS at Fermi level
2.6436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3350_spg15

Decomposition

AgS2Cl AgS9 SCl

Computed at

2023-07-14 15:43:47.113805

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: agm005673944).

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 agm005673944
data_agm005673944
_cell_length_a     7.94105
_cell_length_b     7.94105
_cell_length_c     10.21798
_cell_angle_alpha  68.27545
_cell_angle_beta   68.27545
_cell_angle_gamma  69.08744
_cell_volume       537.70656
_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
  Ag1 Ag 0.85795 0.14205 0.25000 1.00000
  Ag2 Ag 0.14205 0.85795 0.75000 1.00000
  S1 S 0.32712 0.63590 0.35355 1.00000
  S2 S 0.36410 0.67288 0.14645 1.00000
  S3 S 0.67288 0.36410 0.64645 1.00000
  S4 S 0.63590 0.32712 0.85355 1.00000
  S5 S 0.30691 0.98734 0.05295 1.00000
  S6 S 0.01266 0.69309 0.44705 1.00000
  S7 S 0.69309 0.01266 0.94705 1.00000
  S8 S 0.98734 0.30691 0.55295 1.00000
  S9 S 0.90324 0.80356 0.28406 1.00000
  S10 S 0.19644 0.09676 0.21594 1.00000
  S11 S 0.09676 0.19644 0.71594 1.00000
  S12 S 0.80356 0.90324 0.78406 1.00000
  Cl1 Cl 0.81372 0.44366 0.28226 1.00000
  Cl2 Cl 0.55634 0.18628 0.21774 1.00000
  Cl3 Cl 0.18628 0.55634 0.71774 1.00000
  Cl4 Cl 0.44366 0.81372 0.78226 1.00000
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