Sr5(AgBr4)3
Alexandria ALEXAlex-ID: agm001818092 · Space group: Ia-3d (#230)
Basic Information
Formula
Sr5(AgBr4)3
Alex-ID
agm001818092
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
3,020.09
ų
Cell a
15.7718
Å
Cell b
15.7718
Å
Cell c
15.7718
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr5(AgBr4)3
Ag
12.00 · 15.0%
Sr
20.00 · 25.0%
Br
48.00 · 60.0%
Energy & Stability
Energy above hull
0.2933
eV/atom
Formation energy
-1.3685
eV/atom
Corrected total energy
-257.7867
eV
Raw total energy
-257.7867
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2836
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C12_1_spg230
Decomposition
AgBr Ag SrBr2
Computed at
2021-07-21 03:34:34.424162
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: agm001818092).
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 agm001818092
data_agm001818092
_cell_length_a 15.77177
_cell_length_b 15.77177
_cell_length_c 15.77177
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 3020.08518
_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 0.37500 0.12500 1.00000
Ag2 Ag 0.87500 0.75000 0.12500 1.00000
Ag3 Ag 0.37500 0.75000 0.62500 1.00000
Ag4 Ag 0.25000 0.12500 0.37500 1.00000
Ag5 Ag 0.87500 0.12500 0.25000 1.00000
Ag6 Ag 0.37500 0.62500 0.25000 1.00000
Ag7 Ag 0.62500 0.37500 0.75000 1.00000
Ag8 Ag 0.12500 0.87500 0.75000 1.00000
Ag9 Ag 0.75000 0.87500 0.62500 1.00000
Ag10 Ag 0.62500 0.25000 0.37500 1.00000
Ag11 Ag 0.12500 0.25000 0.87500 1.00000
Ag12 Ag 0.25000 0.62500 0.87500 1.00000
Sr1 Sr 0.12500 0.37500 0.25000 1.00000
Sr2 Sr 0.00000 0.50000 0.00000 1.00000
Sr3 Sr 0.00000 0.00000 0.00000 1.00000
Sr4 Sr 0.37500 0.25000 0.12500 1.00000
Sr5 Sr 0.50000 0.00000 0.50000 1.00000
Sr6 Sr 0.50000 0.50000 0.00000 1.00000
Sr7 Sr 0.12500 0.75000 0.37500 1.00000
Sr8 Sr 0.75000 0.12500 0.87500 1.00000
Sr9 Sr 0.75000 0.62500 0.37500 1.00000
Sr10 Sr 0.37500 0.12500 0.75000 1.00000
Sr11 Sr 0.62500 0.87500 0.25000 1.00000
Sr12 Sr 0.50000 0.50000 0.50000 1.00000
Sr13 Sr 0.50000 0.00000 0.00000 1.00000
Sr14 Sr 0.00000 0.00000 0.50000 1.00000
Sr15 Sr 0.25000 0.37500 0.62500 1.00000
Sr16 Sr 0.25000 0.87500 0.12500 1.00000
Sr17 Sr 0.00000 0.50000 0.50000 1.00000
Sr18 Sr 0.87500 0.25000 0.62500 1.00000
Sr19 Sr 0.62500 0.75000 0.87500 1.00000
Sr20 Sr 0.87500 0.62500 0.75000 1.00000
Br1 Br 0.72442 0.11985 0.04934 1.00000
Br2 Br 0.32492 0.54934 0.42949 1.00000
Br3 Br 0.95066 0.38015 0.27558 1.00000
Br4 Br 0.54934 0.22442 0.11985 1.00000
Br5 Br 0.60457 0.72442 0.67508 1.00000
Br6 Br 0.95066 0.57051 0.17508 1.00000
Br7 Br 0.32492 0.77558 0.39543 1.00000
Br8 Br 0.07051 0.89543 0.11985 1.00000
Br9 Br 0.57051 0.95066 0.67508 1.00000
Br10 Br 0.72442 0.60457 0.17508 1.00000
Br11 Br 0.77558 0.45066 0.38015 1.00000
Br12 Br 0.82492 0.92949 0.04934 1.00000
Br13 Br 0.11985 0.72442 0.54934 1.00000
Br14 Br 0.38015 0.42949 0.10457 1.00000
Br15 Br 0.10457 0.92949 0.38015 1.00000
Br16 Br 0.39543 0.11985 0.57051 1.00000
Br17 Br 0.10457 0.17508 0.22442 1.00000
Br18 Br 0.45066 0.67508 0.07051 1.00000
Br19 Br 0.82492 0.89543 0.27558 1.00000
Br20 Br 0.11985 0.39543 0.07051 1.00000
Br21 Br 0.38015 0.95066 0.77558 1.00000
Br22 Br 0.57051 0.61985 0.39543 1.00000
Br23 Br 0.92949 0.82492 0.54934 1.00000
Br24 Br 0.77558 0.32492 0.89543 1.00000
Br25 Br 0.42949 0.38015 0.60457 1.00000
Br26 Br 0.07051 0.17508 0.45066 1.00000
Br27 Br 0.22442 0.67508 0.10457 1.00000
Br28 Br 0.17508 0.10457 0.72442 1.00000
Br29 Br 0.61985 0.04934 0.22442 1.00000
Br30 Br 0.88015 0.60457 0.92949 1.00000
Br31 Br 0.54934 0.32492 0.92949 1.00000
Br32 Br 0.60457 0.88015 0.42949 1.00000
Br33 Br 0.89543 0.82492 0.77558 1.00000
Br34 Br 0.89543 0.07051 0.61985 1.00000
Br35 Br 0.88015 0.27558 0.45066 1.00000
Br36 Br 0.17508 0.07051 0.95066 1.00000
Br37 Br 0.61985 0.57051 0.89543 1.00000
Br38 Br 0.42949 0.04934 0.32492 1.00000
Br39 Br 0.27558 0.39543 0.82492 1.00000
Br40 Br 0.22442 0.54934 0.61985 1.00000
Br41 Br 0.92949 0.10457 0.88015 1.00000
Br42 Br 0.67508 0.22442 0.60457 1.00000
Br43 Br 0.45066 0.77558 0.88015 1.00000
Br44 Br 0.04934 0.42949 0.82492 1.00000
Br45 Br 0.39543 0.27558 0.32492 1.00000
Br46 Br 0.04934 0.61985 0.72442 1.00000
Br47 Br 0.67508 0.45066 0.57051 1.00000
Br48 Br 0.27558 0.88015 0.95066 1.00000
