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Ag2BrCl3

Alexandria ALEX

Alex-ID: agm005688066 · Space group: P-1 (#2)

Basic Information

Formula
Ag2BrCl3
Alex-ID
agm005688066
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
340.74
ų
Cell a
4.3741
Å
Cell b
7.5590
Å
Cell c
11.8654
Å
α angle
81.50
°
β angle
62.41
°
γ angle
79.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2BrCl3
Ag
4.00 · 33.3%
Br
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.6015
eV/atom
Corrected total energy
-29.4923
eV
Raw total energy
-29.4923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0812
eV
DOS at Fermi level
8.1622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2277_spg2

Decomposition

Ag3Cl4 AgCl2 Br

Computed at

2023-08-17 08:01:55.385380

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: agm005688066).

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 agm005688066
data_agm005688066
_cell_length_a     4.37414
_cell_length_b     7.55901
_cell_length_c     11.86541
_cell_angle_alpha  81.49727
_cell_angle_beta   62.41189
_cell_angle_gamma  79.22848
_cell_volume       340.73898
_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 0.87719 0.37346 0.87522 1.00000
  Ag2 Ag 0.12281 0.62654 0.12478 1.00000
  Ag3 Ag 0.62364 0.12378 0.62568 1.00000
  Ag4 Ag 0.37636 0.87622 0.37432 1.00000
  Br1 Br 0.45117 0.45971 0.68708 1.00000
  Br2 Br 0.54883 0.54029 0.31292 1.00000
  Cl1 Cl 0.05673 0.06437 0.80705 1.00000
  Cl2 Cl 0.94327 0.93563 0.19295 1.00000
  Cl3 Cl 0.69452 0.68549 0.94317 1.00000
  Cl4 Cl 0.30548 0.31451 0.05683 1.00000
  Cl5 Cl 0.81361 0.80905 0.55478 1.00000
  Cl6 Cl 0.18639 0.19095 0.44522 1.00000
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