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AgC8S4N4Cl

Alexandria ALEX

Alex-ID: agm005282291 · Space group: I-4 (#82)

Basic Information

Formula
AgC8S4N4Cl
Alex-ID
agm005282291
Elements
5
Sites
18
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
380.66
ų
Cell a
10.7142
Å
Cell b
10.7142
Å
Cell c
10.7142
Å
α angle
91.44
°
β angle
91.44
°
γ angle
161.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgC8S4N4Cl
Ag
1.00 · 5.6%
C
8.00 · 44.4%
S
4.00 · 22.2%
N
4.00 · 22.2%
Cl
1.00 · 5.6%

Energy & Stability

Energy above hull
0.8584
eV/atom
Formation energy
0.5916
eV/atom
Corrected total energy
-115.5672
eV
Raw total energy
-112.9134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
7.7521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E8_9_spg82

Decomposition

SN AgN2Cl CS14 C

Computed at

2023-05-07 19:08:13.823119

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: agm005282291).

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 agm005282291
data_agm005282291
_cell_length_a     10.71420
_cell_length_b     10.71420
_cell_length_c     10.71420
_cell_angle_alpha  91.44413
_cell_angle_beta   91.44413
_cell_angle_gamma  161.73106
_cell_volume       380.66478
_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 0.00000 0.00000 0.00000 1.00000
  C1 C 0.00375 0.34786 0.74561 1.00000
  C2 C 0.60225 0.25814 0.25439 1.00000
  C3 C 0.74186 0.99625 0.34411 1.00000
  C4 C 0.65214 0.39775 0.65589 1.00000
  C5 C 0.09182 0.31273 0.76186 1.00000
  C6 C 0.55088 0.32997 0.23814 1.00000
  C7 C 0.67003 0.90818 0.22091 1.00000
  C8 C 0.68727 0.44912 0.77909 1.00000
  S1 S 0.19161 0.26734 0.78602 1.00000
  S2 S 0.48132 0.40559 0.21398 1.00000
  S3 S 0.59441 0.80839 0.07573 1.00000
  S4 S 0.73266 0.51868 0.92427 1.00000
  N1 N 0.92710 0.38392 0.73078 1.00000
  N2 N 0.65314 0.19632 0.26922 1.00000
  N3 N 0.80368 0.07290 0.45682 1.00000
  N4 N 0.61608 0.34686 0.54318 1.00000
  Cl1 Cl 0.75000 0.25000 0.50000 1.00000
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