Navigation

HEAS Data Platform · Materials Science Database

AgBr2

Alexandria ALEX

Alex-ID: agm002201385 · Space group: P-1 (#2)

Basic Information

Formula
AgBr2
Alex-ID
agm002201385
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
386.51
ų
Cell a
7.9689
Å
Cell b
7.6008
Å
Cell c
7.2785
Å
α angle
108.19
°
β angle
67.37
°
γ angle
95.98
°

Composition

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

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.1931
eV/atom
Corrected total energy
-27.1057
eV
Raw total energy
-27.1057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3119
eV
DOS at Fermi level
0.9909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_284_spg2

Decomposition

AgBr Br

Computed at

2018-07-17 10:29:24

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: agm002201385).

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 agm002201385
data_agm002201385
_cell_length_a     7.96888
_cell_length_b     7.60077
_cell_length_c     7.27850
_cell_angle_alpha  108.18958
_cell_angle_beta   67.36652
_cell_angle_gamma  95.97723
_cell_volume       386.50571
_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 0.82658 0.20020 0.16391 1.00000
  Br2 Br 0.17343 0.79981 0.83608 1.00000
  Br3 Br 0.33058 0.19612 0.22647 1.00000
  Br4 Br 0.66942 0.80390 0.77353 1.00000
  Br5 Br 0.49416 0.30954 0.72512 1.00000
  Br6 Br 0.50584 0.69047 0.27488 1.00000
  Br7 Br 0.96574 0.33769 0.70214 1.00000
  Br8 Br 0.03425 0.66232 0.29787 1.00000
  Ag1 Ag 0.75579 0.48563 0.49360 1.00000
  Ag2 Ag 0.24421 0.51438 0.50640 1.00000
  Ag3 Ag 0.65063 0.26718 0.96130 1.00000
  Ag4 Ag 0.34937 0.73283 0.03870 1.00000
Get direct link