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AgBr2

Alexandria ALEX

Alex-ID: agm005455726 · Space group: I4_1/amd (#141)

Basic Information

Formula
AgBr2
Alex-ID
agm005455726
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
158.72
ų
Cell a
11.8128
Å
Cell b
11.8128
Å
Cell c
11.8128
Å
α angle
161.92
°
β angle
161.92
°
γ angle
25.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBr2
Ag
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2783
eV/atom
Formation energy
0.0514
eV/atom
Corrected total energy
-12.0857
eV
Raw total energy
-12.0857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.0200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

AgBr Br

Computed at

2023-03-19 05:56:49.039266

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: agm005455726).

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 agm005455726
data_agm005455726
_cell_length_a     11.81281
_cell_length_b     11.81281
_cell_length_c     11.81281
_cell_angle_alpha  161.91937
_cell_angle_beta   161.91937
_cell_angle_gamma  25.67828
_cell_volume       158.72235
_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 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.56688 0.56688 0.00000 1.00000
  Br2 Br 0.18312 0.68312 0.50000 1.00000
  Br3 Br 0.43312 0.43312 0.00000 1.00000
  Br4 Br 0.31688 0.81688 0.50000 1.00000
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