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AgSnSeS

Alexandria ALEX

Alex-ID: agm005181069 · Space group: Cm (#8)

Basic Information

Formula
AgSnSeS
Alex-ID
agm005181069
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
108.28
ų
Cell a
4.1763
Å
Cell b
4.1763
Å
Cell c
7.1946
Å
α angle
89.87
°
β angle
114.47
°
γ angle
106.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSnSeS
Ag
1.00 · 25.0%
Sn
1.00 · 25.0%
Se
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.3633
eV/atom
Corrected total energy
-15.9253
eV
Raw total energy
-15.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_758_spg1

Decomposition

SnS2 Ag2SnSe3 SnS Ag

Computed at

2022-07-10 18:57:42.001432

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: agm005181069).

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 agm005181069
data_agm005181069
_cell_length_a     4.17625
_cell_length_b     4.17625
_cell_length_c     7.19459
_cell_angle_alpha  89.86712
_cell_angle_beta   114.47321
_cell_angle_gamma  106.87709
_cell_volume       108.28170
_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 0.17323 0.97534 0.14857 1.00000
  Sn1 Sn 0.18149 0.53369 0.71518 1.00000
  Se1 Se 0.46675 0.11170 0.57844 1.00000
  S1 S 0.50757 0.58004 0.08761 1.00000
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