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Ag(S3Br)2

Alexandria ALEX

Alex-ID: agm005671089 · Space group: P-1 (#2)

Basic Information

Formula
Ag(S3Br)2
Alex-ID
agm005671089
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
270.93
ų
Cell a
6.6652
Å
Cell b
8.8450
Å
Cell c
8.5764
Å
α angle
140.87
°
β angle
58.98
°
γ angle
118.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(S3Br)2
Ag
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.4345
eV/atom
Corrected total energy
-34.8726
eV
Raw total energy
-30.8919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7761
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3208_spg2

Decomposition

AgS3Br S5Br2 AgS9

Computed at

2023-07-09 17:06:59.184326

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: agm005671089).

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 agm005671089
data_agm005671089
_cell_length_a     6.66518
_cell_length_b     8.84502
_cell_length_c     8.57638
_cell_angle_alpha  140.86842
_cell_angle_beta   58.98007
_cell_angle_gamma  118.23504
_cell_volume       270.93152
_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 0.50000 0.00000 0.50000 1.00000
  S1 S 0.87826 0.17243 0.01702 1.00000
  S2 S 0.75537 0.81431 0.81837 1.00000
  S3 S 0.23227 0.23577 0.98356 1.00000
  S4 S 0.12174 0.82757 0.98298 1.00000
  S5 S 0.76773 0.76423 0.01644 1.00000
  S6 S 0.24463 0.18569 0.18163 1.00000
  Br1 Br 0.36296 0.28778 0.58911 1.00000
  Br2 Br 0.63704 0.71222 0.41089 1.00000
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