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Ag2Se4S

Alexandria ALEX

Alex-ID: agm096318263 · Space group: Cm (#8)

Basic Information

Formula
Ag2Se4S
Alex-ID
agm096318263
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
201.26
ų
Cell a
3.9418
Å
Cell b
5.7355
Å
Cell c
9.8790
Å
α angle
82.66
°
β angle
101.32
°
γ angle
70.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Se4S
Ag
2.00 · 28.6%
Se
4.00 · 57.1%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.0595
eV/atom
Corrected total energy
-24.2090
eV
Raw total energy
-23.5455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0538
eV
DOS at Fermi level
4.2321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1594_spg8

Decomposition

AgSe2 Ag2Se SeS7

Computed at

2025-04-11 13:51:48

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: agm096318263).

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 agm096318263
data_agm096318263
_cell_length_a     3.94177
_cell_length_b     5.73546
_cell_length_c     9.87900
_cell_angle_alpha  82.65516
_cell_angle_beta   101.31702
_cell_angle_gamma  70.08608
_cell_volume       201.26265
_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 0.94488 0.01790 0.90654 1.00000
  Ag2 Ag 0.04459 0.43006 0.52020 1.00000
  Se1 Se 0.45755 0.42676 0.34014 1.00000
  Se2 Se 0.39956 0.93555 0.73205 1.00000
  Se3 Se 0.61892 0.03106 0.27089 1.00000
  Se4 Se 0.58347 0.52055 0.69036 1.00000
  S1 S 0.45103 0.13813 0.03982 1.00000
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