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Ag4S8Cl

Alexandria ALEX

Alex-ID: agm097900892 · Space group: P-1 (#2)

Basic Information

Formula
Ag4S8Cl
Alex-ID
agm097900892
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
336.54
ų
Cell a
5.2349
Å
Cell b
6.8377
Å
Cell c
10.9669
Å
α angle
59.84
°
β angle
96.49
°
γ angle
90.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4S8Cl
Ag
4.00 · 30.8%
S
8.00 · 61.5%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.3758
eV/atom
Corrected total energy
-50.5640
eV
Raw total energy
-45.2563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1354_spg6

Decomposition

AgS2 AgS9 AgCl

Computed at

2025-06-19 11:03:22

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: agm097900892).

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 agm097900892
data_agm097900892
_cell_length_a     5.23491
_cell_length_b     6.83767
_cell_length_c     10.96687
_cell_angle_alpha  59.83741
_cell_angle_beta   96.49489
_cell_angle_gamma  90.11266
_cell_volume       336.53683
_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 0.00009 0.00003 0.00001 1.00000
  Ag2 Ag 0.00002 0.50003 1.00000 1.00000
  Ag3 Ag 0.99992 0.49999 0.49999 1.00000
  Ag4 Ag 0.99986 0.99999 0.49998 1.00000
  S1 S 0.35998 0.27853 0.18366 1.00000
  S2 S 0.98604 0.62843 0.21971 1.00000
  S3 S 0.64740 0.53489 0.72059 1.00000
  S4 S 0.33298 0.24287 0.50123 1.00000
  S5 S 0.66685 0.75698 0.49882 1.00000
  S6 S 0.35264 0.46508 0.27944 1.00000
  S7 S 0.01400 0.37161 0.78024 1.00000
  S8 S 0.64014 0.72156 0.81630 1.00000
  Cl1 Cl 0.50009 0.00002 0.00003 1.00000
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