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AgS2(BrO3)2

Alexandria ALEX

Alex-ID: agm034444751 · Space group: P-1 (#2)

Basic Information

Formula
AgS2(BrO3)2
Alex-ID
agm034444751
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.49
ų
Cell a
5.4077
Å
Cell b
5.0432
Å
Cell c
10.4865
Å
α angle
90.53
°
β angle
92.09
°
γ angle
118.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgS2(BrO3)2
Ag
1.00 · 9.1%
S
2.00 · 18.2%
Br
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-1.2707
eV/atom
Corrected total energy
-58.1794
eV
Raw total energy
-52.6387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.8584
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

SO3 AgBr Br

Computed at

2025-02-03 17:18:37

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: agm034444751).

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 agm034444751
data_agm034444751
_cell_length_a     5.40773
_cell_length_b     5.04322
_cell_length_c     10.48649
_cell_angle_alpha  90.52796
_cell_angle_beta   92.09179
_cell_angle_gamma  118.31564
_cell_volume       251.48931
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.30992 0.66129 0.16897 1.00000
  S2 S 0.69008 0.33871 0.83103 1.00000
  Br1 Br 0.27599 0.66824 0.38166 1.00000
  Br2 Br 0.72401 0.33176 0.61834 1.00000
  O1 O 0.30430 0.93961 0.12915 1.00000
  O2 O 0.05176 0.38751 0.12435 1.00000
  O3 O 0.57237 0.66126 0.14678 1.00000
  O4 O 0.69570 0.06039 0.87085 1.00000
  O5 O 0.94824 0.61249 0.87565 1.00000
  O6 O 0.42763 0.33874 0.85322 1.00000
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