Navigation

HEAS Data Platform · Materials Science Database

Ag(SeS3)2

Alexandria ALEX

Alex-ID: agm005652325 · Space group: P-1 (#2)

Basic Information

Formula
Ag(SeS3)2
Alex-ID
agm005652325
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.61
ų
Cell a
5.3739
Å
Cell b
8.2191
Å
Cell c
6.0888
Å
α angle
85.94
°
β angle
97.36
°
γ angle
118.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(SeS3)2
Ag
1.00 · 11.1%
Se
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
-0.2013
eV/atom
Corrected total energy
-36.4092
eV
Raw total energy
-32.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3273_spg2

Decomposition

AgSe2 Ag2Se SeS7

Computed at

2023-07-09 17:37:50.155770

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: agm005652325).

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 agm005652325
data_agm005652325
_cell_length_a     5.37393
_cell_length_b     8.21915
_cell_length_c     6.08881
_cell_angle_alpha  85.94486
_cell_angle_beta   97.35642
_cell_angle_gamma  118.39828
_cell_volume       234.61194
_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 0.99975 0.99973 0.99991 1.00000
  Se1 Se 0.55007 0.31556 0.69551 1.00000
  Se2 Se 0.45018 0.68465 0.30457 1.00000
  S1 S 0.83938 0.96484 0.59663 1.00000
  S2 S 0.83077 0.52725 0.97251 1.00000
  S3 S 0.90388 0.35133 0.51571 1.00000
  S4 S 0.16926 0.47270 0.02770 1.00000
  S5 S 0.16047 0.03511 0.40311 1.00000
  S6 S 0.09624 0.64883 0.48430 1.00000
Get direct link