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AgBr2

Alexandria ALEX

Alex-ID: agm002201384 · Space group: C2/m (#12)

Basic Information

Formula
AgBr2
Alex-ID
agm002201384
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.47
ų
Cell a
4.4822
Å
Cell b
7.8907
Å
Cell c
12.2829
Å
α angle
82.30
°
β angle
62.17
°
γ angle
80.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBr2
Br
8.00 · 66.7%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.2237
eV/atom
Corrected total energy
-27.4723
eV
Raw total energy
-27.4723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.5855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_782_spg12

Decomposition

AgBr Br

Computed at

2018-07-17 12:38:51

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: agm002201384).

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 agm002201384
data_agm002201384
_cell_length_a     4.48220
_cell_length_b     7.89071
_cell_length_c     12.28292
_cell_angle_alpha  82.29752
_cell_angle_beta   62.16833
_cell_angle_gamma  80.94431
_cell_volume       378.46547
_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
  Br1 Br 0.16998 0.68168 0.93696 1.00000
  Br2 Br 0.32990 0.81833 0.56298 1.00000
  Br3 Br 0.92005 0.43162 0.68698 1.00000
  Br4 Br 0.57985 0.06842 0.81290 1.00000
  Br5 Br 0.07996 0.56836 0.31300 1.00000
  Br6 Br 0.82999 0.31830 0.06303 1.00000
  Br7 Br 0.67014 0.18166 0.43698 1.00000
  Br8 Br 0.42015 0.93157 0.18708 1.00000
  Ag1 Ag 0.00000 0.99999 0.99999 1.00000
  Ag2 Ag 0.50000 0.49999 0.49999 1.00000
  Ag3 Ag 0.25015 0.24995 0.25003 1.00000
  Ag4 Ag 0.74984 0.75003 0.74995 1.00000
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