Navigation

HEAS Data Platform · Materials Science Database

Ag(SnS2)2

Alexandria ALEX

Alex-ID: agm003449786 · Space group: Imma (#74)

Basic Information

Formula
Ag(SnS2)2
Alex-ID
agm003449786
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
339.10
ų
Cell a
7.7848
Å
Cell b
7.8435
Å
Cell c
7.8435
Å
α angle
59.69
°
β angle
60.25
°
γ angle
60.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(SnS2)2
Ag
2.00 · 14.3%
Sn
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.5981
eV/atom
Corrected total energy
-63.1064
eV
Raw total energy
-57.7987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

SnS2 Ag

Computed at

2022-02-19 22:22:46.462441

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: agm003449786).

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 agm003449786
data_agm003449786
_cell_length_a     7.78478
_cell_length_b     7.84346
_cell_length_c     7.84346
_cell_angle_alpha  59.69230
_cell_angle_beta   60.24719
_cell_angle_gamma  60.24719
_cell_volume       339.10340
_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 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.14265 0.10735 0.60735 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.50000 1.00000
  Sn4 Sn 0.85735 0.89265 0.39265 1.00000
  S1 S 0.26539 0.25002 0.21920 1.00000
  S2 S 0.26539 0.71920 0.75002 1.00000
  S3 S 0.25671 0.25220 0.75220 1.00000
  S4 S 0.73889 0.25220 0.75220 1.00000
  S5 S 0.26111 0.74780 0.24780 1.00000
  S6 S 0.73461 0.28080 0.24998 1.00000
  S7 S 0.74329 0.74780 0.24780 1.00000
  S8 S 0.73461 0.74998 0.78080 1.00000
Get direct link