Ag5(BrF4)3
Alexandria ALEXAlex-ID: agm001817952 · Space group: Ia-3d (#230)
Basic Information
Formula
Ag5(BrF4)3
Alex-ID
agm001817952
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,345.96
ų
Cell a
12.0471
Å
Cell b
12.0471
Å
Cell c
12.0471
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ag5(BrF4)3
Br
12.00 · 15.0%
Ag
20.00 · 25.0%
F
48.00 · 60.0%
Energy & Stability
Energy above hull
0.2072
eV/atom
Formation energy
-1.0519
eV/atom
Corrected total energy
-229.4417
eV
Raw total energy
-229.4417
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.8924
Total magnetisation
8.1793
μB
Additional Information
Prototype ID
A3B5C12_38_spg230
Decomposition
AgBrF4 AgF2 Br
Computed at
2021-07-23 01:28:48.521873
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: agm001817952).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm001817952
data_agm001817952
_cell_length_a 12.04715
_cell_length_b 12.04715
_cell_length_c 12.04715
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1345.95584
_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 0.75000 0.37500 0.12500 1.00000
Br2 Br 0.87500 0.75000 0.12500 1.00000
Br3 Br 0.37500 0.75000 0.62500 1.00000
Br4 Br 0.25000 0.12500 0.37500 1.00000
Br5 Br 0.87500 0.12500 0.25000 1.00000
Br6 Br 0.37500 0.62500 0.25000 1.00000
Br7 Br 0.62500 0.37500 0.75000 1.00000
Br8 Br 0.12500 0.87500 0.75000 1.00000
Br9 Br 0.75000 0.87500 0.62500 1.00000
Br10 Br 0.62500 0.25000 0.37500 1.00000
Br11 Br 0.12500 0.25000 0.87500 1.00000
Br12 Br 0.25000 0.62500 0.87500 1.00000
Ag1 Ag 0.12500 0.37500 0.25000 1.00000
Ag2 Ag 0.00000 0.50000 0.00000 1.00000
Ag3 Ag 0.00000 0.00000 0.00000 1.00000
Ag4 Ag 0.37500 0.25000 0.12500 1.00000
Ag5 Ag 0.50000 0.00000 0.50000 1.00000
Ag6 Ag 0.50000 0.50000 0.00000 1.00000
Ag7 Ag 0.12500 0.75000 0.37500 1.00000
Ag8 Ag 0.75000 0.12500 0.87500 1.00000
Ag9 Ag 0.75000 0.62500 0.37500 1.00000
Ag10 Ag 0.37500 0.12500 0.75000 1.00000
Ag11 Ag 0.62500 0.87500 0.25000 1.00000
Ag12 Ag 0.50000 0.50000 0.50000 1.00000
Ag13 Ag 0.50000 0.00000 0.00000 1.00000
Ag14 Ag 0.00000 0.00000 0.50000 1.00000
Ag15 Ag 0.25000 0.37500 0.62500 1.00000
Ag16 Ag 0.25000 0.87500 0.12500 1.00000
Ag17 Ag 0.00000 0.50000 0.50000 1.00000
Ag18 Ag 0.87500 0.25000 0.62500 1.00000
Ag19 Ag 0.62500 0.75000 0.87500 1.00000
Ag20 Ag 0.87500 0.62500 0.75000 1.00000
F1 F 0.58431 0.18897 0.95630 1.00000
F2 F 0.37199 0.45630 0.26733 1.00000
F3 F 0.04370 0.31103 0.41569 1.00000
F4 F 0.45630 0.08431 0.18897 1.00000
F5 F 0.39534 0.58431 0.62801 1.00000
F6 F 0.04370 0.73267 0.12801 1.00000
F7 F 0.37199 0.91569 0.60466 1.00000
F8 F 0.23267 0.10466 0.18897 1.00000
F9 F 0.73267 0.04370 0.62801 1.00000
F10 F 0.58431 0.39534 0.12801 1.00000
F11 F 0.91569 0.54370 0.31103 1.00000
F12 F 0.87199 0.76733 0.95630 1.00000
F13 F 0.18897 0.58431 0.45630 1.00000
F14 F 0.31103 0.26733 0.89534 1.00000
F15 F 0.89534 0.76733 0.31103 1.00000
F16 F 0.60466 0.18897 0.73267 1.00000
F17 F 0.89534 0.12801 0.08431 1.00000
F18 F 0.54370 0.62801 0.23267 1.00000
F19 F 0.87199 0.10466 0.41569 1.00000
F20 F 0.18897 0.60466 0.23267 1.00000
F21 F 0.31103 0.04370 0.91569 1.00000
F22 F 0.73267 0.68897 0.60466 1.00000
F23 F 0.76733 0.87199 0.45630 1.00000
F24 F 0.91569 0.37199 0.10466 1.00000
F25 F 0.26733 0.31103 0.39534 1.00000
F26 F 0.23267 0.12801 0.54370 1.00000
F27 F 0.08431 0.62801 0.89534 1.00000
F28 F 0.12801 0.89534 0.58431 1.00000
F29 F 0.68897 0.95630 0.08431 1.00000
F30 F 0.81103 0.39534 0.76733 1.00000
F31 F 0.45630 0.37199 0.76733 1.00000
F32 F 0.39534 0.81103 0.26733 1.00000
F33 F 0.10466 0.87199 0.91569 1.00000
F34 F 0.10466 0.23267 0.68897 1.00000
F35 F 0.81103 0.41569 0.54370 1.00000
F36 F 0.12801 0.23267 0.04370 1.00000
F37 F 0.68897 0.73267 0.10466 1.00000
F38 F 0.26733 0.95630 0.37199 1.00000
F39 F 0.41569 0.60466 0.87199 1.00000
F40 F 0.08431 0.45630 0.68897 1.00000
F41 F 0.76733 0.89534 0.81103 1.00000
F42 F 0.62801 0.08431 0.39534 1.00000
F43 F 0.54370 0.91569 0.81103 1.00000
F44 F 0.95630 0.26733 0.87199 1.00000
F45 F 0.60466 0.41569 0.37199 1.00000
F46 F 0.95630 0.68897 0.58431 1.00000
F47 F 0.62801 0.54370 0.73267 1.00000
F48 F 0.41569 0.81103 0.04370 1.00000
