SeSI
Alexandria ALEXAlex-ID: agm005654367 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_11104_spg2
SeS7 Se SeI3
2023-06-18 16:32:00.456869
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005654367).
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 agm005654367
data_agm005654367
_cell_length_a 4.91390
_cell_length_b 7.52331
_cell_length_c 17.25736
_cell_angle_alpha 88.92639
_cell_angle_beta 104.53577
_cell_angle_gamma 50.65665
_cell_volume 463.92433
_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 0.94895 0.74193 0.05375 1.00000
Se2 Se 0.47378 0.82704 0.94230 1.00000
Se3 Se 0.52623 0.17296 0.05770 1.00000
Se4 Se 0.05105 0.25807 0.94625 1.00000
S1 S 0.93459 0.13761 0.45365 1.00000
S2 S 0.43892 0.42972 0.44900 1.00000
S3 S 0.56108 0.57028 0.55100 1.00000
S4 S 0.06541 0.86239 0.54635 1.00000
I1 I 0.90997 0.41363 0.23239 1.00000
I2 I 0.29568 0.90967 0.23486 1.00000
I3 I 0.70432 0.09033 0.76514 1.00000
I4 I 0.09003 0.58637 0.76761 1.00000
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