Ga2S6Br
Alexandria ALEXAlex-ID: agm005652068 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3243_spg15
GaSBr GaS11 Ga2S3
2023-07-09 18:50:09.546265
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652068).
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 agm005652068
data_agm005652068
_cell_length_a 7.44188
_cell_length_b 7.44188
_cell_length_c 12.08968
_cell_angle_alpha 82.63749
_cell_angle_beta 82.63749
_cell_angle_gamma 51.11738
_cell_volume 515.91157
_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
Ga1 Ga 0.23738 0.37360 0.29532 1.00000
Ga2 Ga 0.62640 0.76262 0.20468 1.00000
Ga3 Ga 0.76262 0.62640 0.70468 1.00000
Ga4 Ga 0.37360 0.23738 0.79532 1.00000
S1 S 0.12162 0.52148 0.47420 1.00000
S2 S 0.47852 0.87838 0.02580 1.00000
S3 S 0.87838 0.47852 0.52580 1.00000
S4 S 0.52148 0.12162 0.97420 1.00000
S5 S 0.99366 0.50227 0.84246 1.00000
S6 S 0.49772 0.00634 0.65754 1.00000
S7 S 0.00634 0.49773 0.15754 1.00000
S8 S 0.50228 0.99366 0.34246 1.00000
S9 S 0.02850 0.05704 0.05502 1.00000
S10 S 0.94296 0.97150 0.44498 1.00000
S11 S 0.97150 0.94296 0.94498 1.00000
S12 S 0.05704 0.02850 0.55502 1.00000
Br1 Br 0.50992 0.49008 0.25000 1.00000
Br2 Br 0.49008 0.50992 0.75000 1.00000
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