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Ag8Se4S

Alexandria ALEX

Alex-ID: agm098169196 · Space group: P1 (#1)

Basic Information

Formula
Ag8Se4S
Alex-ID
agm098169196
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.93
ų
Cell a
4.6643
Å
Cell b
9.4895
Å
Cell c
8.0917
Å
α angle
60.54
°
β angle
94.06
°
γ angle
77.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8Se4S
Ag
8.00 · 61.5%
Se
4.00 · 30.8%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-0.0689
eV/atom
Corrected total energy
-41.7957
eV
Raw total energy
-41.1323
eV

Electronic Structure

Indirect band gap
0.1701
eV
Direct band gap
0.2321
eV
DOS at Fermi level
1.6044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1391_spg1

Decomposition

Ag2S Ag2Se SeS7

Computed at

2025-06-22 17:39:18

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: agm098169196).

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 agm098169196
data_agm098169196
_cell_length_a     4.66425
_cell_length_b     9.48951
_cell_length_c     8.09171
_cell_angle_alpha  60.53810
_cell_angle_beta   94.06260
_cell_angle_gamma  77.06246
_cell_volume       296.92864
_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 0.16577 0.18541 0.21435 1.00000
  Ag2 Ag 0.18077 0.63152 0.27845 1.00000
  Ag3 Ag 0.11022 0.67555 0.61155 1.00000
  Ag4 Ag 0.13005 0.17685 0.57815 1.00000
  Ag5 Ag 0.57394 0.84191 0.29098 1.00000
  Ag6 Ag 0.74822 0.48463 0.19112 1.00000
  Ag7 Ag 0.37214 0.30826 0.80512 1.00000
  Ag8 Ag 0.82181 0.80270 0.84351 1.00000
  Se1 Se 0.12480 0.94630 0.97359 1.00000
  Se2 Se 0.24924 0.48211 0.02836 1.00000
  Se3 Se 0.86033 0.47152 0.54379 1.00000
  Se4 Se 0.37215 0.90359 0.56688 1.00000
  S1 S 0.79057 0.08965 0.07417 1.00000
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