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Ag4Br3Cl2

Alexandria ALEX

Alex-ID: agm003340593 · Space group: C2/c (#15)

Basic Information

Formula
Ag4Br3Cl2
Alex-ID
agm003340593
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
486.04
ų
Cell a
7.3056
Å
Cell b
8.2630
Å
Cell c
8.2630
Å
α angle
78.48
°
β angle
85.33
°
γ angle
85.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Br3Cl2
Ag
8.00 · 44.4%
Br
6.00 · 33.3%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.4379
eV/atom
Corrected total energy
-45.7444
eV
Raw total energy
-45.7444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5873
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_249_spg15

Decomposition

Ag3(BrCl)2 AgBr

Computed at

2022-01-27 02:16:53.536894

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: agm003340593).

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 agm003340593
data_agm003340593
_cell_length_a     7.30561
_cell_length_b     8.26298
_cell_length_c     8.26298
_cell_angle_alpha  78.47922
_cell_angle_beta   85.32890
_cell_angle_gamma  85.32890
_cell_volume       486.04489
_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 0.41264 0.93159 0.24997 1.00000
  Ag2 Ag 0.08736 0.75003 0.06841 1.00000
  Ag3 Ag 0.58736 0.06841 0.75003 1.00000
  Ag4 Ag 0.91264 0.24997 0.93159 1.00000
  Ag5 Ag 0.08059 0.33293 0.36016 1.00000
  Ag6 Ag 0.41941 0.63984 0.66707 1.00000
  Ag7 Ag 0.91941 0.66707 0.63984 1.00000
  Ag8 Ag 0.58059 0.36016 0.33293 1.00000
  Br1 Br 0.05539 0.07126 0.20583 1.00000
  Br2 Br 0.44461 0.79417 0.92874 1.00000
  Br3 Br 0.94461 0.92874 0.79417 1.00000
  Br4 Br 0.55539 0.20583 0.07126 1.00000
  Br5 Br 0.25000 0.63385 0.36615 1.00000
  Br6 Br 0.75000 0.36615 0.63385 1.00000
  Cl1 Cl 0.34632 0.18305 0.52321 1.00000
  Cl2 Cl 0.15368 0.47679 0.81695 1.00000
  Cl3 Cl 0.65368 0.81695 0.47679 1.00000
  Cl4 Cl 0.84632 0.52321 0.18305 1.00000
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