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Ag3Br

Alexandria ALEX

Alex-ID: agm005498448 · Space group: Pm-3n (#223)

Basic Information

Formula
Ag3Br
Alex-ID
agm005498448
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
169.62
ų
Cell a
5.5356
Å
Cell b
5.5356
Å
Cell c
5.5356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3Br
Ag
6.00 · 75.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4407
eV/atom
Formation energy
0.2705
eV/atom
Corrected total energy
-18.2893
eV
Raw total energy
-18.2893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

AgBr Ag

Computed at

2023-03-18 09:10:15.747335

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: agm005498448).

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 agm005498448
data_agm005498448
_cell_length_a     5.53555
_cell_length_b     5.53555
_cell_length_c     5.53555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       169.62216
_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 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.75000 0.50000 1.00000
  Ag4 Ag 0.00000 0.25000 0.50000 1.00000
  Ag5 Ag 0.50000 0.00000 0.25000 1.00000
  Ag6 Ag 0.50000 0.00000 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
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