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AgC8S4N4Cl

Alexandria ALEX

Alex-ID: agm005223917 · Space group: I-4 (#82)

Basic Information

Formula
AgC8S4N4Cl
Alex-ID
agm005223917
Elements
5
Sites
18
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
411.66
ų
Cell a
8.4948
Å
Cell b
8.4948
Å
Cell c
8.4948
Å
α angle
99.19
°
β angle
99.19
°
γ angle
132.90
°

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
0.7332
eV/atom
Formation energy
0.4663
eV/atom
Corrected total energy
-117.8224
eV
Raw total energy
-115.1685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E8_14_spg82

Decomposition

SN AgN2Cl CS14 C

Computed at

2024-11-12 02:44:54

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: agm005223917).

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 agm005223917
data_agm005223917
_cell_length_a     8.49477
_cell_length_b     8.49477
_cell_length_c     8.49477
_cell_angle_alpha  99.18739
_cell_angle_beta   99.18739
_cell_angle_gamma  132.89618
_cell_volume       411.66206
_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 0.03309 0.89555 0.66190 1.00000
  C2 C 0.23364 0.37119 0.33810 1.00000
  C3 C 0.62881 0.96691 0.86246 1.00000
  C4 C 0.10445 0.76636 0.13754 1.00000
  C5 C 0.90258 0.76873 0.75519 1.00000
  C6 C 0.01354 0.14739 0.24481 1.00000
  C7 C 0.85261 0.09742 0.86615 1.00000
  C8 C 0.23127 0.98646 0.13385 1.00000
  S1 S 0.70362 0.49569 0.70873 1.00000
  S2 S 0.78697 0.99489 0.29127 1.00000
  S3 S 0.00511 0.29638 0.79208 1.00000
  S4 S 0.50431 0.21303 0.20792 1.00000
  N1 N 0.14902 0.01759 0.59246 1.00000
  N2 N 0.42513 0.55656 0.40754 1.00000
  N3 N 0.44344 0.85098 0.86857 1.00000
  N4 N 0.98241 0.57487 0.13143 1.00000
  Cl1 Cl 0.75000 0.25000 0.50000 1.00000
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