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Ag5Br2Cl5

Alexandria ALEX

Alex-ID: agm005661709 · Space group: P-1 (#2)

Basic Information

Formula
Ag5Br2Cl5
Alex-ID
agm005661709
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.04
ų
Cell a
3.8181
Å
Cell b
6.9214
Å
Cell c
14.3067
Å
α angle
103.32
°
β angle
70.33
°
γ angle
71.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Br2Cl5
Ag
5.00 · 41.7%
Br
2.00 · 16.7%
Cl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.6096
eV/atom
Corrected total energy
-31.1866
eV
Raw total energy
-31.1865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
9.9079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_139_spg2

Decomposition

Ag3Cl4 Ag3(BrCl)2 Br

Computed at

2023-06-18 23:35:52.014585

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: agm005661709).

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 agm005661709
data_agm005661709
_cell_length_a     3.81808
_cell_length_b     6.92145
_cell_length_c     14.30671
_cell_angle_alpha  103.31882
_cell_angle_beta   70.33003
_cell_angle_gamma  71.63891
_cell_volume       313.04103
_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 0.73449 0.19765 0.44301 1.00000
  Ag2 Ag 0.05701 0.38845 0.84209 1.00000
  Ag3 Ag 0.94299 0.61155 0.15791 1.00000
  Ag4 Ag 0.26551 0.80235 0.55699 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.42773 0.65516 0.81620 1.00000
  Br2 Br 0.57227 0.34484 0.18380 1.00000
  Cl1 Cl 0.00000 0.50000 0.50000 1.00000
  Cl2 Cl 0.42169 0.79780 0.08744 1.00000
  Cl3 Cl 0.48267 0.92003 0.36697 1.00000
  Cl4 Cl 0.51733 0.07997 0.63303 1.00000
  Cl5 Cl 0.57831 0.20220 0.91256 1.00000
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