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Ag3(BrCl2)2

Alexandria ALEX

Alex-ID: agm005653305 · Space group: C2/m (#12)

Basic Information

Formula
Ag3(BrCl2)2
Alex-ID
agm005653305
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.64
ų
Cell a
8.1511
Å
Cell b
7.2861
Å
Cell c
8.4133
Å
α angle
64.59
°
β angle
39.89
°
γ angle
55.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3(BrCl2)2
Ag
3.00 · 33.3%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.5127
eV/atom
Corrected total energy
-21.5289
eV
Raw total energy
-21.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0825
eV
DOS at Fermi level
4.3174
Total magnetisation
0.2243
μB

Additional Information

Prototype ID

A2B3C4_747_spg12

Decomposition

Ag3Cl4 Br

Computed at

2023-06-26 21:20:08.852251

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: agm005653305).

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 agm005653305
data_agm005653305
_cell_length_a     8.15111
_cell_length_b     7.28615
_cell_length_c     8.41330
_cell_angle_alpha  64.58541
_cell_angle_beta   39.89267
_cell_angle_gamma  55.98867
_cell_volume       265.64011
_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 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.60021 0.00000 0.80084 1.00000
  Br2 Br 0.39979 1.00000 0.19916 1.00000
  Cl1 Cl 0.71150 0.29172 0.29454 1.00000
  Cl2 Cl 0.00322 0.70828 0.29454 1.00000
  Cl3 Cl 0.28850 0.70828 0.70546 1.00000
  Cl4 Cl 0.99678 0.29172 0.70546 1.00000
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