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Ag4S2Br3

Alexandria ALEX

Alex-ID: agm005648803 · Space group: C2/c (#15)

Basic Information

Formula
Ag4S2Br3
Alex-ID
agm005648803
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
473.99
ų
Cell a
8.7328
Å
Cell b
7.6906
Å
Cell c
8.0679
Å
α angle
118.46
°
β angle
85.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4S2Br3
Ag
8.00 · 44.4%
S
4.00 · 22.2%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.3093
eV/atom
Corrected total energy
-54.9251
eV
Raw total energy
-52.2712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.3834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1181_spg15

Decomposition

AgS2 AgBr

Computed at

2023-06-29 01:11:12.536738

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: agm005648803).

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 agm005648803
data_agm005648803
_cell_length_a     8.73281
_cell_length_b     7.69058
_cell_length_c     8.06786
_cell_angle_alpha  118.46475
_cell_angle_beta   85.00373
_cell_angle_gamma  90.00004
_cell_volume       473.99438
_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 0.50793 0.78547 0.91169 1.00000
  Ag2 Ag 0.99206 0.87378 0.08831 1.00000
  Ag3 Ag 0.49207 0.21453 0.08831 1.00000
  Ag4 Ag 0.00794 0.12622 0.91169 1.00000
  Ag5 Ag 0.75545 0.68858 0.38592 1.00000
  Ag6 Ag 0.74455 0.30266 0.61408 1.00000
  Ag7 Ag 0.24455 0.31142 0.61408 1.00000
  Ag8 Ag 0.25545 0.69734 0.38592 1.00000
  S1 S 0.50273 0.53013 0.38753 1.00000
  S2 S 0.99727 0.14261 0.61247 1.00000
  S3 S 0.49727 0.46987 0.61247 1.00000
  S4 S 0.00273 0.85739 0.38753 1.00000
  Br1 Br 0.12094 0.72124 0.73583 1.00000
  Br2 Br 0.37906 0.98541 0.26417 1.00000
  Br3 Br 0.87906 0.27876 0.26417 1.00000
  Br4 Br 0.62094 0.01459 0.73583 1.00000
  Br5 Br 0.75000 0.60094 1.00000 1.00000
  Br6 Br 0.25000 0.39906 0.00000 1.00000
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