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Ag(Se2S)2

Alexandria ALEX

Alex-ID: agm096458900 · Space group: P1 (#1)

Basic Information

Formula
Ag(Se2S)2
Alex-ID
agm096458900
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.52
ų
Cell a
4.0636
Å
Cell b
5.7666
Å
Cell c
10.1015
Å
α angle
93.57
°
β angle
80.74
°
γ angle
106.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(Se2S)2
Ag
1.00 · 14.3%
Se
4.00 · 57.1%
S
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.1152
eV/atom
Corrected total energy
-25.8749
eV
Raw total energy
-24.5480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1174_spg12

Decomposition

AgSe2 SeS7 Se

Computed at

2025-04-11 13:22:05

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: agm096458900).

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 agm096458900
data_agm096458900
_cell_length_a     4.06358
_cell_length_b     5.76663
_cell_length_c     10.10152
_cell_angle_alpha  93.56501
_cell_angle_beta   80.74056
_cell_angle_gamma  106.88887
_cell_volume       223.52007
_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 0.14920 0.97769 0.90910 1.00000
  Se1 Se 0.68276 0.49403 0.32279 1.00000
  Se2 Se 0.69229 0.93212 0.74057 1.00000
  Se3 Se 0.54475 0.05903 0.27412 1.00000
  Se4 Se 0.52320 0.50933 0.69315 1.00000
  S1 S 0.61228 0.03265 0.05673 1.00000
  S2 S 0.29552 0.49516 0.50355 1.00000
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