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Ag(BrCl3)2

Alexandria ALEX

Alex-ID: agm005774860 · Space group: C2/c (#15)

Basic Information

Formula
Ag(BrCl3)2
Alex-ID
agm005774860
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
691.04
ų
Cell a
13.9166
Å
Cell b
7.9605
Å
Cell c
7.9605
Å
α angle
113.96
°
β angle
106.28
°
γ angle
106.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(BrCl3)2
Ag
2.00 · 11.1%
Br
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.5066
eV/atom
Corrected total energy
-36.5594
eV
Raw total energy
-36.5594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
7.5957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2052_spg15

Decomposition

AgCl3 BrCl3 BrCl

Computed at

2023-07-06 23:00:18.374783

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: agm005774860).

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 agm005774860
data_agm005774860
_cell_length_a     13.91655
_cell_length_b     7.96048
_cell_length_c     7.96048
_cell_angle_alpha  113.96178
_cell_angle_beta   106.28129
_cell_angle_gamma  106.28127
_cell_volume       691.03988
_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 0.25000 0.01530 0.98470 1.00000
  Ag2 Ag 0.75000 0.98470 0.01530 1.00000
  Br1 Br 0.24160 0.50336 0.96962 1.00000
  Br2 Br 0.25840 0.03038 0.49664 1.00000
  Br3 Br 0.75840 0.49664 0.03038 1.00000
  Br4 Br 0.74160 0.96962 0.50336 1.00000
  Cl1 Cl 0.44233 0.39171 0.50373 1.00000
  Cl2 Cl 0.05767 0.49627 0.60829 1.00000
  Cl3 Cl 0.55767 0.60829 0.49627 1.00000
  Cl4 Cl 0.94233 0.50373 0.39171 1.00000
  Cl5 Cl 0.86346 0.06750 0.84118 1.00000
  Cl6 Cl 0.63654 0.15882 0.93250 1.00000
  Cl7 Cl 0.13654 0.93250 0.15882 1.00000
  Cl8 Cl 0.36346 0.84118 0.06750 1.00000
  Cl9 Cl 0.12515 0.16210 0.87772 1.00000
  Cl10 Cl 0.37485 0.12228 0.83790 1.00000
  Cl11 Cl 0.87485 0.83790 0.12228 1.00000
  Cl12 Cl 0.62515 0.87772 0.16210 1.00000
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