Navigation

HEAS Data Platform · Materials Science Database

Ag4Br2Cl5

Alexandria ALEX

Alex-ID: agm005653683 · Space group: P-1 (#2)

Basic Information

Formula
Ag4Br2Cl5
Alex-ID
agm005653683
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
309.49
ų
Cell a
7.8891
Å
Cell b
7.7340
Å
Cell c
7.5397
Å
α angle
96.86
°
β angle
109.07
°
γ angle
127.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Br2Cl5
Ag
4.00 · 36.4%
Br
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.5807
eV/atom
Corrected total energy
-27.4079
eV
Raw total energy
-27.4079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_739_spg2

Decomposition

Ag3Cl4 Ag3(BrCl)2 Br

Computed at

2023-06-21 14:16:43.708493

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: agm005653683).

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 agm005653683
data_agm005653683
_cell_length_a     7.88913
_cell_length_b     7.73396
_cell_length_c     7.53971
_cell_angle_alpha  96.86266
_cell_angle_beta   109.07346
_cell_angle_gamma  127.95597
_cell_volume       309.49134
_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 0.34911 0.09842 0.61151 1.00000
  Ag2 Ag 0.07664 0.78523 0.95149 1.00000
  Ag3 Ag 0.65089 0.90158 0.38849 1.00000
  Ag4 Ag 0.92336 0.21477 0.04851 1.00000
  Br1 Br 0.63576 0.55968 0.90118 1.00000
  Br2 Br 0.36424 0.44032 0.09882 1.00000
  Cl1 Cl 0.93947 0.81933 0.63428 1.00000
  Cl2 Cl 0.06053 0.18067 0.36572 1.00000
  Cl3 Cl 0.79452 0.23339 0.71482 1.00000
  Cl4 Cl 0.50000 0.00000 0.00000 1.00000
  Cl5 Cl 0.20548 0.76661 0.28518 1.00000
Get direct link