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Ag3Br2Cl3

Alexandria ALEX

Alex-ID: agm005572974 · Space group: Cm (#8)

Basic Information

Formula
Ag3Br2Cl3
Alex-ID
agm005572974
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
514.02
ų
Cell a
5.2794
Å
Cell b
7.3703
Å
Cell c
15.2059
Å
α angle
110.00
°
β angle
89.99
°
γ angle
110.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Br2Cl3
Ag
6.00 · 37.5%
Br
4.00 · 25.0%
Cl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.5410
eV/atom
Corrected total energy
-39.9784
eV
Raw total energy
-39.9784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
8.5583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_219_spg8

Decomposition

Ag3Cl4 Ag3(BrCl)2 Br

Computed at

2023-06-08 10:43:01.527045

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: agm005572974).

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 agm005572974
data_agm005572974
_cell_length_a     5.27942
_cell_length_b     7.37033
_cell_length_c     15.20589
_cell_angle_alpha  109.99792
_cell_angle_beta   89.99159
_cell_angle_gamma  110.99319
_cell_volume       514.02257
_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 0.82151 0.64357 0.71050 1.00000
  Ag2 Ag 0.86242 0.72434 0.03152 1.00000
  Ag3 Ag 0.85121 0.70228 0.44786 1.00000
  Ag4 Ag 0.16793 0.33583 0.29010 1.00000
  Ag5 Ag 0.12893 0.25743 0.97020 1.00000
  Ag6 Ag 0.15226 0.30490 0.54799 1.00000
  Br1 Br 0.65743 0.31441 0.96819 1.00000
  Br2 Br 0.97340 0.94710 0.61907 1.00000
  Br3 Br 0.33951 0.67891 0.44674 1.00000
  Br4 Br 0.33490 0.66931 0.03260 1.00000
  Cl1 Cl 0.66909 0.33850 0.55541 1.00000
  Cl2 Cl 0.70950 0.41887 0.29310 1.00000
  Cl3 Cl 0.93631 0.87261 0.87756 1.00000
  Cl4 Cl 0.28732 0.57515 0.70625 1.00000
  Cl5 Cl 0.05423 0.10844 0.12128 1.00000
  Cl6 Cl 0.03408 0.06838 0.38597 1.00000
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