Navigation

HEAS Data Platform · Materials Science Database

Ag3SBr2

Alexandria ALEX

Alex-ID: agm003416111 · Space group: C2/c (#15)

Basic Information

Formula
Ag3SBr2
Alex-ID
agm003416111
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
312.47
ų
Cell a
7.6198
Å
Cell b
7.3853
Å
Cell c
7.1677
Å
α angle
110.03
°
β angle
122.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3SBr2
Ag
6.00 · 50.0%
S
2.00 · 16.7%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.2630
eV/atom
Corrected total energy
-35.2094
eV
Raw total energy
-33.8825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1077_spg15

Decomposition

AgS2 Ag2S AgBr

Computed at

2022-02-15 00:29:57.691149

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: agm003416111).

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 agm003416111
data_agm003416111
_cell_length_a     7.61978
_cell_length_b     7.38527
_cell_length_c     7.16765
_cell_angle_alpha  110.03309
_cell_angle_beta   122.10951
_cell_angle_gamma  90.00000
_cell_volume       312.46660
_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 0.33155 0.25000 0.00000 1.00000
  Ag2 Ag 0.66845 0.75000 1.00000 1.00000
  Ag3 Ag 0.20302 0.10086 0.31305 1.00000
  Ag4 Ag 0.88997 0.39914 0.68695 1.00000
  Ag5 Ag 0.11003 0.60086 0.31305 1.00000
  Ag6 Ag 0.79698 0.89914 0.68695 1.00000
  S1 S 0.99084 0.75000 0.00000 1.00000
  S2 S 0.00916 0.25000 1.00000 1.00000
  Br1 Br 0.70524 0.54010 0.33203 1.00000
  Br2 Br 0.62680 0.04010 0.33203 1.00000
  Br3 Br 0.37320 0.95990 0.66797 1.00000
  Br4 Br 0.29476 0.45990 0.66797 1.00000
Get direct link