S6BrO2
Alexandria ALEXAlex-ID: agm005669180 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3106_spg15
SBr S8O SO2
2023-07-14 02:28:47.931026
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669180).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005669180
data_agm005669180
_cell_length_a 15.47029
_cell_length_b 9.31890
_cell_length_c 15.47029
_cell_angle_alpha 41.37674
_cell_angle_beta 76.93696
_cell_angle_gamma 41.37674
_cell_volume 620.11829
_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
S1 S 0.43507 0.54514 0.63577 1.00000
S2 S 0.36423 0.95486 0.56493 1.00000
S3 S 0.56493 0.45486 0.36423 1.00000
S4 S 0.63577 0.04514 0.43507 1.00000
S5 S 0.98744 0.10505 0.58710 1.00000
S6 S 0.41290 0.39495 0.01256 1.00000
S7 S 0.01256 0.89495 0.41290 1.00000
S8 S 0.58710 0.60505 0.98744 1.00000
S9 S 0.27441 0.59565 0.05331 1.00000
S10 S 0.94669 0.90435 0.72559 1.00000
S11 S 0.72559 0.40435 0.94669 1.00000
S12 S 0.05331 0.09565 0.27441 1.00000
Br1 Br 0.88208 0.75000 0.11792 1.00000
Br2 Br 0.11792 0.25000 0.88208 1.00000
O1 O 0.36405 0.84420 0.27579 1.00000
O2 O 0.72421 0.65580 0.63595 1.00000
O3 O 0.63595 0.15580 0.72421 1.00000
O4 O 0.27579 0.34420 0.36405 1.00000
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