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AgS3

Alexandria ALEX

Alex-ID: agm005543535 · Space group: Immm (#71)

Basic Information

Formula
AgS3
Alex-ID
agm005543535
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
171.53
ų
Cell a
4.0766
Å
Cell b
5.1730
Å
Cell c
8.7751
Å
α angle
107.14
°
β angle
103.43
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgS3
Ag
2.00 · 25.0%
S
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1702
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-32.9541
eV
Raw total energy
-28.9734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
1.8087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_498_spg71

Decomposition

AgS2 AgS9

Computed at

2023-05-28 20:06:44.859298

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: agm005543535).

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 agm005543535
data_agm005543535
_cell_length_a     4.07663
_cell_length_b     5.17302
_cell_length_c     8.77514
_cell_angle_alpha  107.14364
_cell_angle_beta   103.43438
_cell_angle_gamma  89.99098
_cell_volume       171.52809
_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 0.18787 0.18788 0.37574 1.00000
  Ag2 Ag 0.81213 0.81212 0.62426 1.00000
  S1 S 0.35830 0.16374 0.71662 1.00000
  S2 S 0.64167 0.44714 0.28336 1.00000
  S3 S 0.00017 0.31763 1.00000 1.00000
  S4 S 0.99983 0.68237 0.00000 1.00000
  S5 S 0.35833 0.55286 0.71664 1.00000
  S6 S 0.64170 0.83626 0.28338 1.00000
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