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AgS4Cl

Alexandria ALEX

Alex-ID: agm005752459 · Space group: P-1 (#2)

Basic Information

Formula
AgS4Cl
Alex-ID
agm005752459
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
314.00
ų
Cell a
4.2370
Å
Cell b
5.1026
Å
Cell c
25.1502
Å
α angle
58.02
°
β angle
93.84
°
γ angle
54.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgS4Cl
Ag
2.00 · 16.7%
S
8.00 · 66.7%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0921
eV/atom
Formation energy
-0.5333
eV/atom
Corrected total energy
-47.6296
eV
Raw total energy
-42.3219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
4.6001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3660_spg2

Decomposition

AgS2Cl AgS9 SCl

Computed at

2023-08-05 06:33:02.092424

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: agm005752459).

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 agm005752459
data_agm005752459
_cell_length_a     4.23696
_cell_length_b     5.10258
_cell_length_c     25.15016
_cell_angle_alpha  58.01866
_cell_angle_beta   93.83527
_cell_angle_gamma  54.31980
_cell_volume       313.99537
_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 0.91681 0.21246 0.78933 1.00000
  Ag2 Ag 0.08319 0.78754 0.21067 1.00000
  S1 S 0.73394 0.82885 0.87073 1.00000
  S2 S 0.81317 0.82998 0.94944 1.00000
  S3 S 0.69525 0.97212 0.55689 1.00000
  S4 S 0.30475 0.02788 0.44311 1.00000
  S5 S 0.30648 0.45753 0.44311 1.00000
  S6 S 0.18683 0.17002 0.05056 1.00000
  S7 S 0.69352 0.54247 0.55689 1.00000
  S8 S 0.26606 0.17115 0.12927 1.00000
  Cl1 Cl 0.74040 0.93564 0.28361 1.00000
  Cl2 Cl 0.25960 0.06436 0.71639 1.00000
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