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Ag4S4Br3

Alexandria ALEX

Alex-ID: agm005708599 · Space group: Immm (#71)

Basic Information

Formula
Ag4S4Br3
Alex-ID
agm005708599
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
326.45
ų
Cell a
4.0784
Å
Cell b
9.3110
Å
Cell c
9.3115
Å
α angle
100.63
°
β angle
77.35
°
γ angle
77.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4S4Br3
Ag
4.00 · 36.4%
S
4.00 · 36.4%
Br
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2550
eV/atom
Formation energy
-0.1594
eV/atom
Corrected total energy
-34.6871
eV
Raw total energy
-32.0333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_249_spg71

Decomposition

AgS2 AgS9 AgBr

Computed at

2023-06-29 22:57:21.412066

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: agm005708599).

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 agm005708599
data_agm005708599
_cell_length_a     4.07839
_cell_length_b     9.31103
_cell_length_c     9.31148
_cell_angle_alpha  100.63404
_cell_angle_beta   77.35175
_cell_angle_gamma  77.35142
_cell_volume       326.44920
_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 0.77286 0.72714 0.72714 1.00000
  Ag2 Ag 0.22714 0.27286 0.27286 1.00000
  Ag3 Ag 0.50000 0.72862 0.27138 1.00000
  Ag4 Ag 0.50000 0.27138 0.72862 1.00000
  S1 S 0.72028 0.05064 0.50878 1.00000
  S2 S 0.27972 0.49122 0.94936 1.00000
  S3 S 0.27972 0.94936 0.49122 1.00000
  S4 S 0.72028 0.50878 0.05064 1.00000
  Br1 Br 0.86070 0.13929 0.13929 1.00000
  Br2 Br 0.13930 0.86071 0.86071 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
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