SbS9Br7
Alexandria ALEXAlex-ID: agm008299218 · Space group: P2_1/c (#14)
Basic Information
Formula
SbS9Br7
Alex-ID
agm008299218
Elements
3
Sites
68
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,342.94
ų
Cell a
12.5847
Å
Cell b
13.8183
Å
Cell c
14.9358
Å
α angle
90.00
°
β angle
115.57
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SbS9Br7
Sb
4.00 · 5.9%
S
36.00 · 52.9%
Br
28.00 · 41.2%
Energy & Stability
Energy above hull
0.0242
eV/atom
Formation energy
-0.4615
eV/atom
Corrected total energy
-243.2969
eV
Raw total energy
-219.4124
eV
Electronic Structure
Indirect band gap
1.0305
eV
Direct band gap
1.0548
eV
DOS at Fermi level
-0.3893
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB7C9_1_spg14
Decomposition
S5Br2 SBr SbBr3
Computed at
2025-02-19 01:11:35
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: agm008299218).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008299218
data_agm008299218
_cell_length_a 12.58472
_cell_length_b 13.81832
_cell_length_c 14.93582
_cell_angle_alpha 90.00000
_cell_angle_beta 115.57057
_cell_angle_gamma 90.00000
_cell_volume 2342.93629
_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
Sb1 Sb 0.71615 0.17532 0.42515 1.00000
Sb2 Sb 0.71615 0.32468 0.92515 1.00000
Sb3 Sb 0.28385 0.82468 0.57485 1.00000
Sb4 Sb 0.28385 0.67532 0.07485 1.00000
S1 S 0.61259 0.70656 0.41549 1.00000
S2 S 0.25330 0.27593 0.65637 1.00000
S3 S 0.91371 0.67096 0.71859 1.00000
S4 S 0.69210 0.96547 0.09519 1.00000
S5 S 0.25330 0.22407 0.15637 1.00000
S6 S 0.38741 0.20656 0.08451 1.00000
S7 S 0.91371 0.82904 0.21859 1.00000
S8 S 0.83755 0.60687 0.36675 1.00000
S9 S 0.87360 0.73188 0.10230 1.00000
S10 S 0.08629 0.32904 0.28141 1.00000
S11 S 0.36865 0.05085 0.05156 1.00000
S12 S 0.74670 0.72407 0.34363 1.00000
S13 S 0.12362 0.46351 0.34495 1.00000
S14 S 0.87638 0.53649 0.65505 1.00000
S15 S 0.30624 0.21417 0.45439 1.00000
S16 S 0.12640 0.23188 0.39770 1.00000
S17 S 0.30790 0.46547 0.40481 1.00000
S18 S 0.69210 0.53453 0.59519 1.00000
S19 S 0.12640 0.26812 0.89770 1.00000
S20 S 0.30624 0.28583 0.95439 1.00000
S21 S 0.87360 0.76812 0.60230 1.00000
S22 S 0.69376 0.78583 0.54561 1.00000
S23 S 0.69376 0.71417 0.04561 1.00000
S24 S 0.16245 0.39313 0.63325 1.00000
S25 S 0.87638 0.96351 0.15505 1.00000
S26 S 0.38741 0.29344 0.58451 1.00000
S27 S 0.30790 0.03453 0.90481 1.00000
S28 S 0.63135 0.94915 0.94844 1.00000
S29 S 0.63135 0.55085 0.44844 1.00000
S30 S 0.61259 0.79344 0.91549 1.00000
S31 S 0.74670 0.77593 0.84363 1.00000
S32 S 0.12362 0.03649 0.84495 1.00000
S33 S 0.16245 0.10687 0.13325 1.00000
S34 S 0.83755 0.89313 0.86675 1.00000
S35 S 0.36865 0.44915 0.55156 1.00000
S36 S 0.08629 0.17096 0.78141 1.00000
Br1 Br 0.55897 0.18743 0.85020 1.00000
Br2 Br 0.44103 0.68743 0.64980 1.00000
Br3 Br 0.86005 0.19966 0.04950 1.00000
Br4 Br 0.13034 0.96103 0.49633 1.00000
Br5 Br 0.37456 0.86261 0.44912 1.00000
Br6 Br 0.20097 0.78833 0.70202 1.00000
Br7 Br 0.13034 0.53897 0.99633 1.00000
Br8 Br 0.75780 0.50609 0.23487 1.00000
Br9 Br 0.75780 0.99391 0.73487 1.00000
Br10 Br 0.20097 0.71167 0.20202 1.00000
Br11 Br 0.55897 0.31257 0.35020 1.00000
Br12 Br 0.37456 0.63739 0.94912 1.00000
Br13 Br 0.13995 0.69966 0.45050 1.00000
Br14 Br 0.43259 0.55122 0.19881 1.00000
Br15 Br 0.56741 0.44878 0.80119 1.00000
Br16 Br 0.86966 0.46103 0.00367 1.00000
Br17 Br 0.24220 0.00609 0.26513 1.00000
Br18 Br 0.62544 0.36261 0.05088 1.00000
Br19 Br 0.86005 0.30034 0.54950 1.00000
Br20 Br 0.44103 0.81257 0.14980 1.00000
Br21 Br 0.79903 0.21167 0.29798 1.00000
Br22 Br 0.62544 0.13739 0.55088 1.00000
Br23 Br 0.86966 0.03897 0.50367 1.00000
Br24 Br 0.24220 0.49391 0.76513 1.00000
Br25 Br 0.79903 0.28833 0.79798 1.00000
Br26 Br 0.56741 0.05122 0.30119 1.00000
Br27 Br 0.43259 0.94878 0.69881 1.00000
Br28 Br 0.13995 0.80034 0.95050 1.00000
