SeS4I
Alexandria ALEXAlex-ID: agm005752253 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3677_spg2
SeS7 Se SeI3
2023-08-05 07:40:21.257917
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752253).
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 agm005752253
data_agm005752253
_cell_length_a 13.37048
_cell_length_b 8.22514
_cell_length_c 7.79307
_cell_angle_alpha 133.63370
_cell_angle_beta 112.94846
_cell_angle_gamma 99.42621
_cell_volume 434.35825
_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
Se1 Se 0.71537 0.58920 0.73240 1.00000
Se2 Se 0.28463 0.41080 0.26760 1.00000
S1 S 0.17937 0.83784 0.50540 1.00000
S2 S 0.85866 0.09803 0.84972 1.00000
S3 S 0.34186 0.84896 0.62398 1.00000
S4 S 0.69460 0.67796 0.49005 1.00000
S5 S 0.30540 0.32204 0.50995 1.00000
S6 S 0.65814 0.15104 0.37602 1.00000
S7 S 0.14134 0.90197 0.15028 1.00000
S8 S 0.82063 0.16216 0.49460 1.00000
I1 I 0.20542 0.61538 0.86072 1.00000
I2 I 0.79458 0.38462 0.13928 1.00000
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