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Ag3Br3Cl2

Alexandria ALEX

Alex-ID: agm005572973 · Space group: Cm (#8)

Basic Information

Formula
Ag3Br3Cl2
Alex-ID
agm005572973
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
502.61
ų
Cell a
5.1322
Å
Cell b
7.4519
Å
Cell c
14.5806
Å
α angle
74.77
°
β angle
90.00
°
γ angle
110.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Br3Cl2
Ag
6.00 · 37.5%
Br
6.00 · 37.5%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.4328
eV/atom
Corrected total energy
-39.0851
eV
Raw total energy
-39.0851
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
9.3069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_215_spg8

Decomposition

Ag3(BrCl)2 Br

Computed at

2023-06-05 15:16:51.504839

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: agm005572973).

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 agm005572973
data_agm005572973
_cell_length_a     5.13224
_cell_length_b     7.45191
_cell_length_c     14.58060
_cell_angle_alpha  74.76558
_cell_angle_beta   90.00000
_cell_angle_gamma  110.14256
_cell_volume       502.60521
_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 0.82014 0.64029 0.77787 1.00000
  Ag2 Ag 0.85475 0.70950 0.06180 1.00000
  Ag3 Ag 0.85414 0.70827 0.47931 1.00000
  Ag4 Ag 0.18211 0.36422 0.21413 1.00000
  Ag5 Ag 0.14708 0.29416 0.93269 1.00000
  Ag6 Ag 0.13251 0.26502 0.52761 1.00000
  Br1 Br 0.66146 0.32291 0.56970 1.00000
  Br2 Br 0.74463 0.48926 0.23775 1.00000
  Br3 Br 0.95477 0.90955 0.88569 1.00000
  Br4 Br 0.25960 0.51919 0.75789 1.00000
  Br5 Br 0.04786 0.09571 0.10914 1.00000
  Br6 Br 0.04093 0.08185 0.37453 1.00000
  Cl1 Cl 0.67134 0.34267 0.92911 1.00000
  Cl2 Cl 0.95266 0.90532 0.62486 1.00000
  Cl3 Cl 0.32307 0.64614 0.45848 1.00000
  Cl4 Cl 0.33298 0.66596 0.06376 1.00000
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