Ba2S6Br
Alexandria ALEXAlex-ID: agm005774791 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3219_spg2
BaS5 BaS3 BaBr2
2023-07-09 18:28:38.144991
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005774791).
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 agm005774791
data_agm005774791
_cell_length_a 9.30213
_cell_length_b 15.30251
_cell_length_c 5.07643
_cell_angle_alpha 93.11167
_cell_angle_beta 109.99594
_cell_angle_gamma 146.11716
_cell_volume 289.13742
_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
Ba1 Ba 0.52322 0.85808 0.15301 1.00000
Ba2 Ba 0.47678 0.14192 0.84699 1.00000
S1 S 0.00908 0.59298 0.28739 1.00000
S2 S 0.99092 0.40702 0.71261 1.00000
S3 S 0.96790 0.73393 0.72084 1.00000
S4 S 0.09545 0.32907 0.71557 1.00000
S5 S 0.90455 0.67093 0.28443 1.00000
S6 S 0.03210 0.26607 0.27916 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
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