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Ag4S3Cl4

Alexandria ALEX

Alex-ID: agm005708557 · Space group: Pm (#6)

Basic Information

Formula
Ag4S3Cl4
Alex-ID
agm005708557
Elements
3
Sites
11
Space group
Pm (#6)
Crystal system
monoclinic
Volume
351.79
ų
Cell a
7.2189
Å
Cell b
7.3144
Å
Cell c
8.1166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
124.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4S3Cl4
Ag
4.00 · 36.4%
S
3.00 · 27.3%
Cl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-0.6276
eV/atom
Corrected total energy
-35.7065
eV
Raw total energy
-33.7161
eV

Electronic Structure

Indirect band gap
0.3775
eV
Direct band gap
0.5285
eV
DOS at Fermi level
-0.2263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_248_spg6

Decomposition

AgS2Cl AgCl

Computed at

2023-06-30 00:16:27.401112

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: agm005708557).

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 agm005708557
data_agm005708557
_cell_length_a     7.21893
_cell_length_b     7.31440
_cell_length_c     8.11664
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00001
_cell_angle_gamma  124.83135
_cell_volume       351.79098
_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 0.85179 0.56463 0.75129 1.00000
  Ag2 Ag 0.85179 0.56463 0.24871 1.00000
  Ag3 Ag 0.90960 0.10766 0.50000 1.00000
  Ag4 Ag 0.23013 0.96361 0.00000 1.00000
  S1 S 0.24350 0.65664 0.19899 1.00000
  S2 S 0.24350 0.65664 0.80101 1.00000
  S3 S 0.23314 0.49829 0.00000 1.00000
  Cl1 Cl 0.71999 0.31014 0.50000 1.00000
  Cl2 Cl 0.59723 0.35158 1.00000 1.00000
  Cl3 Cl 0.95891 0.96159 0.76435 1.00000
  Cl4 Cl 0.95891 0.96159 0.23565 1.00000
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