Na(S4Br)2
Alexandria ALEXAlex-ID: agm005963907 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_1896_spg12
S8Br NaBr
2023-09-27 16:00:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963907).
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 agm005963907
data_agm005963907
_cell_length_a 6.19268
_cell_length_b 10.17904
_cell_length_c 10.17905
_cell_angle_alpha 34.79823
_cell_angle_beta 112.77633
_cell_angle_gamma 112.77651
_cell_volume 334.68843
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
S1 S 0.95731 0.11686 0.60344 1.00000
S2 S 0.04269 0.39656 0.88314 1.00000
S3 S 0.72365 0.36667 0.36667 1.00000
S4 S 0.27635 0.63333 0.63333 1.00000
S5 S 0.95731 0.60344 0.11686 1.00000
S6 S 0.04269 0.88314 0.39656 1.00000
S7 S 0.20437 0.36223 0.36222 1.00000
S8 S 0.79563 0.63777 0.63778 1.00000
Br1 Br 0.44549 0.12737 0.12737 1.00000
Br2 Br 0.55451 0.87263 0.87263 1.00000
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