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Ag2Se4S5

Alexandria ALEX

Alex-ID: agm005665136 · Space group: P-1 (#2)

Basic Information

Formula
Ag2Se4S5
Alex-ID
agm005665136
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.38
ų
Cell a
12.8647
Å
Cell b
8.3597
Å
Cell c
6.8100
Å
α angle
38.70
°
β angle
136.92
°
γ angle
119.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Se4S5
Ag
2.00 · 18.2%
Se
4.00 · 36.4%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1600
eV/atom
Formation energy
-0.1516
eV/atom
Corrected total energy
-41.9698
eV
Raw total energy
-38.6525
eV

Electronic Structure

Indirect band gap
0.0040
eV
Direct band gap
0.1238
eV
DOS at Fermi level
2.0594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1080_spg2

Decomposition

AgSe2 Ag2Se SeS7

Computed at

2023-06-22 17:51:24.705916

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: agm005665136).

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 agm005665136
data_agm005665136
_cell_length_a     12.86473
_cell_length_b     8.35975
_cell_length_c     6.80997
_cell_angle_alpha  38.70392
_cell_angle_beta   136.91810
_cell_angle_gamma  119.39284
_cell_volume       307.38173
_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 0.70378 0.63068 0.49906 1.00000
  Ag2 Ag 0.29622 0.36932 0.50094 1.00000
  Se1 Se 0.47285 0.71929 0.52973 1.00000
  Se2 Se 0.52715 0.28071 0.47027 1.00000
  Se3 Se 0.73082 0.99656 0.86760 1.00000
  Se4 Se 0.26918 0.00344 0.13240 1.00000
  S1 S 0.94013 0.66411 0.02198 1.00000
  S2 S 0.05987 0.33589 0.97802 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.90774 0.22662 0.05037 1.00000
  S5 S 0.09226 0.77338 0.94963 1.00000
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