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Ag5(BrF2)2

Alexandria ALEX

Alex-ID: agm005682035 · Space group: P-1 (#2)

Basic Information

Formula
Ag5(BrF2)2
Alex-ID
agm005682035
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.11
ų
Cell a
7.4655
Å
Cell b
10.3420
Å
Cell c
7.1886
Å
α angle
138.79
°
β angle
57.59
°
γ angle
141.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5(BrF2)2
Ag
5.00 · 45.5%
Br
2.00 · 18.2%
F
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.9583
eV/atom
Corrected total energy
-33.8253
eV
Raw total energy
-33.8253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_777_spg2

Decomposition

Ag4BrF4 AgBr

Computed at

2023-06-21 15:40:42.302945

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: agm005682035).

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 agm005682035
data_agm005682035
_cell_length_a     7.46547
_cell_length_b     10.34201
_cell_length_c     7.18858
_cell_angle_alpha  138.79178
_cell_angle_beta   57.58946
_cell_angle_gamma  141.25355
_cell_volume       227.10513
_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 0.51291 0.54907 0.79539 1.00000
  Ag2 Ag 0.48709 0.45093 0.20461 1.00000
  Ag3 Ag 0.50000 0.00000 0.50000 1.00000
  Ag4 Ag 0.20541 0.66091 0.72483 1.00000
  Ag5 Ag 0.79459 0.33909 0.27517 1.00000
  Br1 Br 0.93941 0.77956 0.55033 1.00000
  Br2 Br 0.06059 0.22044 0.44967 1.00000
  F1 F 0.51256 0.92711 0.11314 1.00000
  F2 F 0.48744 0.07289 0.88686 1.00000
  F3 F 0.72232 0.48417 0.84445 1.00000
  F4 F 0.27768 0.51583 0.15555 1.00000
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