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AgBrCl

Alexandria ALEX

Alex-ID: agm078024480 · Space group: P-1 (#2)

Basic Information

Formula
AgBrCl
Alex-ID
agm078024480
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.49
ų
Cell a
4.3503
Å
Cell b
6.1996
Å
Cell c
6.8892
Å
α angle
106.38
°
β angle
99.69
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBrCl
Ag
2.00 · 33.3%
Br
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.4772
eV/atom
Corrected total energy
-14.4189
eV
Raw total energy
-14.4189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
3.3731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_234_spg11

Decomposition

Ag3Cl4 Ag3(BrCl)2 Br

Computed at

2025-04-16 00:17:27

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: agm078024480).

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 agm078024480
data_agm078024480
_cell_length_a     4.35033
_cell_length_b     6.19965
_cell_length_c     6.88918
_cell_angle_alpha  106.38302
_cell_angle_beta   99.69436
_cell_angle_gamma  90.03761
_cell_volume       175.48739
_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 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.08427 0.27622 0.87395 1.00000
  Br2 Br 0.91573 0.72378 0.12605 1.00000
  Cl1 Cl 0.38771 0.77061 0.63210 1.00000
  Cl2 Cl 0.61229 0.22939 0.36790 1.00000
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