Navigation

HEAS Data Platform · Materials Science Database

Ag4Br

Alexandria ALEX

Alex-ID: agm005407431 · Space group: I4/mmm (#139)

Basic Information

Formula
Ag4Br
Alex-ID
agm005407431
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.73
ų
Cell a
7.7316
Å
Cell b
7.7316
Å
Cell c
7.7316
Å
α angle
150.80
°
β angle
150.80
°
γ angle
41.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Br
Ag
4.00 · 80.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2496
eV/atom
Formation energy
0.1134
eV/atom
Corrected total energy
-12.5108
eV
Raw total energy
-12.5108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_10_spg139

Decomposition

AgBr Ag

Computed at

2023-03-17 10:57:52.272029

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: agm005407431).

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 agm005407431
data_agm005407431
_cell_length_a     7.73165
_cell_length_b     7.73165
_cell_length_c     7.73165
_cell_angle_alpha  150.80248
_cell_angle_beta   150.80248
_cell_angle_gamma  41.76471
_cell_volume       109.73294
_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 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Ag3 Ag 0.60224 0.60224 0.00000 1.00000
  Ag4 Ag 0.39776 0.39776 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
Get direct link