SbBrCl2
Alexandria ALEXAlex-ID: agm088941530 · Space group: P1 (#1)
Basic Information
Formula
SbBrCl2
Alex-ID
agm088941530
Elements
3
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
2,482.31
ų
Cell a
15.4959
Å
Cell b
12.4502
Å
Cell c
13.1350
Å
α angle
82.74
°
β angle
81.31
°
γ angle
86.34
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SbBrCl2
Sb
12.00 · 25.0%
Br
12.00 · 25.0%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0182
eV/atom
Formation energy
-1.0696
eV/atom
Corrected total energy
-150.9779
eV
Raw total energy
-150.9779
eV
Electronic Structure
Indirect band gap
3.4227
eV
Direct band gap
3.4277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_13964_spg1
Decomposition
SbBr3 SbCl3
Computed at
2025-04-07 11:16:32.334926
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: agm088941530).
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 agm088941530
data_agm088941530
_cell_length_a 15.49592
_cell_length_b 12.45020
_cell_length_c 13.13495
_cell_angle_alpha 82.73648
_cell_angle_beta 81.30923
_cell_angle_gamma 86.34060
_cell_volume 2482.30786
_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 0.12635 0.89333 0.49460 1.00000
Sb2 Sb 0.87544 0.10644 0.50598 1.00000
Sb3 Sb 0.88147 0.46277 0.94040 1.00000
Sb4 Sb 0.11767 0.53673 0.06385 1.00000
Sb5 Sb 0.58933 0.90244 0.90473 1.00000
Sb6 Sb 0.40623 0.09630 0.09004 1.00000
Sb7 Sb 0.62072 0.97770 0.56968 1.00000
Sb8 Sb 0.38125 0.02004 0.42404 1.00000
Sb9 Sb 0.62406 0.56606 0.02310 1.00000
Sb10 Sb 0.37421 0.43474 0.97947 1.00000
Sb11 Sb 0.86406 0.44399 0.60325 1.00000
Sb12 Sb 0.13798 0.55530 0.40048 1.00000
Br1 Br 0.04611 0.00241 0.63637 1.00000
Br2 Br 0.95659 0.99960 0.36315 1.00000
Br3 Br 0.94988 0.37063 0.09861 1.00000
Br4 Br 0.04875 0.63027 0.90666 1.00000
Br5 Br 0.61276 0.99762 0.06249 1.00000
Br6 Br 0.37876 0.00616 0.93235 1.00000
Br7 Br 0.58548 0.90159 0.40731 1.00000
Br8 Br 0.41853 0.09904 0.58410 1.00000
Br9 Br 0.53231 0.42629 0.14566 1.00000
Br10 Br 0.46621 0.57347 0.85587 1.00000
Br11 Br 0.77682 0.52860 0.46506 1.00000
Br12 Br 0.22678 0.47225 0.53767 1.00000
Cl1 Cl 0.96715 0.35530 0.81951 1.00000
Cl2 Cl 0.03339 0.64435 0.18559 1.00000
Cl3 Cl 0.95224 0.27103 0.44054 1.00000
Cl4 Cl 0.04988 0.72923 0.56308 1.00000
Cl5 Cl 0.75550 0.35132 0.97216 1.00000
Cl6 Cl 0.24443 0.64745 0.03132 1.00000
Cl7 Cl 0.72471 0.79472 0.89335 1.00000
Cl8 Cl 0.27248 0.20748 0.10781 1.00000
Cl9 Cl 0.64780 0.05482 0.78375 1.00000
Cl10 Cl 0.34907 0.94340 0.21130 1.00000
Cl11 Cl 0.25303 0.84252 0.58008 1.00000
Cl12 Cl 0.74965 0.15917 0.41949 1.00000
Cl13 Cl 0.53103 0.71619 0.08441 1.00000
Cl14 Cl 0.46726 0.28395 0.91793 1.00000
Cl15 Cl 0.45086 0.16408 0.30233 1.00000
Cl16 Cl 0.55073 0.83254 0.68888 1.00000
Cl17 Cl 0.73283 0.57921 0.13203 1.00000
Cl18 Cl 0.26544 0.42132 0.87065 1.00000
Cl19 Cl 0.79745 0.55958 0.73293 1.00000
Cl20 Cl 0.20382 0.43971 0.27060 1.00000
Cl21 Cl 0.76446 0.88826 0.56728 1.00000
Cl22 Cl 0.23795 0.11066 0.42786 1.00000
Cl23 Cl 0.22483 0.70810 0.33370 1.00000
Cl24 Cl 0.77623 0.29184 0.66848 1.00000
