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Ag5Br3

Alexandria ALEX

Alex-ID: agm003220747 · Space group: P2/m (#10)

Basic Information

Formula
Ag5Br3
Alex-ID
agm003220747
Elements
2
Sites
16
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
407.55
ų
Cell a
9.0508
Å
Cell b
8.4604
Å
Cell c
7.6556
Å
α angle
102.35
°
β angle
105.93
°
γ angle
124.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Br3
Ag
10.00 · 62.5%
Br
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-0.1714
eV/atom
Corrected total energy
-41.2917
eV
Raw total energy
-41.2917
eV

Electronic Structure

Indirect band gap
0.4740
eV
Direct band gap
0.7325
eV
DOS at Fermi level
-0.0507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_23_spg8

Decomposition

AgBr Ag

Computed at

2021-12-06 05:43:15.854049

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: agm003220747).

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 agm003220747
data_agm003220747
_cell_length_a     9.05081
_cell_length_b     8.46039
_cell_length_c     7.65556
_cell_angle_alpha  102.35039
_cell_angle_beta   105.93488
_cell_angle_gamma  124.95494
_cell_volume       407.54969
_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 0.24982 0.81253 0.50000 1.00000
  Ag2 Ag 0.74950 0.31279 0.50000 1.00000
  Ag3 Ag 0.68813 0.06576 0.71716 1.00000
  Ag4 Ag 0.31120 0.05970 0.28297 1.00000
  Ag5 Ag 0.81160 0.56011 0.28302 1.00000
  Ag6 Ag 0.18771 0.56532 0.71712 1.00000
  Ag7 Ag 0.52823 0.27672 0.71703 1.00000
  Ag8 Ag 0.47098 0.84860 0.28284 1.00000
  Ag9 Ag 0.97058 0.34820 0.28288 1.00000
  Ag10 Ag 0.02858 0.77709 0.71698 1.00000
  Br1 Br 0.88436 0.70671 0.99979 1.00000
  Br2 Br 0.38457 0.20692 0.00021 1.00000
  Br3 Br 0.24884 0.31177 0.50000 1.00000
  Br4 Br 0.74903 0.81198 0.50000 1.00000
  Br5 Br 0.11520 0.41800 0.00020 1.00000
  Br6 Br 0.61500 0.91781 0.99980 1.00000
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