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Ag(BrF3)2

Alexandria ALEX

Alex-ID: agm005687541 · Space group: C2/c (#15)

Basic Information

Formula
Ag(BrF3)2
Alex-ID
agm005687541
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
352.62
ų
Cell a
6.6696
Å
Cell b
8.4779
Å
Cell c
8.4779
Å
α angle
60.55
°
β angle
62.47
°
γ angle
62.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag(BrF3)2
Ag
2.00 · 11.1%
Br
4.00 · 22.2%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
-1.1376
eV/atom
Corrected total energy
-49.9173
eV
Raw total energy
-49.9173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5314
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2264_spg15

Decomposition

AgBrF4 BrF3 Br

Computed at

2023-07-07 04:19:37.384280

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: agm005687541).

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 agm005687541
data_agm005687541
_cell_length_a     6.66965
_cell_length_b     8.47790
_cell_length_c     8.47790
_cell_angle_alpha  60.55346
_cell_angle_beta   62.46947
_cell_angle_gamma  62.46952
_cell_volume       352.62445
_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 0.25000 0.37622 0.62378 1.00000
  Ag2 Ag 0.75000 0.62378 0.37622 1.00000
  Br1 Br 0.23925 0.63382 0.88044 1.00000
  Br2 Br 0.26075 0.11956 0.36618 1.00000
  Br3 Br 0.76075 0.36618 0.11956 1.00000
  Br4 Br 0.73925 0.88044 0.63382 1.00000
  F1 F 0.43834 0.51618 0.68232 1.00000
  F2 F 0.06166 0.31768 0.48382 1.00000
  F3 F 0.56166 0.48382 0.31768 1.00000
  F4 F 0.93834 0.68232 0.51618 1.00000
  F5 F 0.77299 0.10033 0.35720 1.00000
  F6 F 0.72701 0.64280 0.89967 1.00000
  F7 F 0.22701 0.89967 0.64280 1.00000
  F8 F 0.27299 0.35720 0.10033 1.00000
  F9 F 0.04377 0.74027 0.07262 1.00000
  F10 F 0.45623 0.92738 0.25973 1.00000
  F11 F 0.95623 0.25973 0.92738 1.00000
  F12 F 0.54377 0.07262 0.74027 1.00000
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