Bi(SeS3)2
Alexandria ALEXAlex-ID: agm005673672 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3276_spg2
Bi2Se2S SeS7 Bi2Se3
2023-07-09 18:27:31.467314
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673672).
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
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# CIF generated by HEAS from Alexandria entry agm005673672
data_agm005673672
_cell_length_a 5.09758
_cell_length_b 14.96668
_cell_length_c 9.96793
_cell_angle_alpha 152.96368
_cell_angle_beta 96.75664
_cell_angle_gamma 100.86893
_cell_volume 260.90687
_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
Bi1 Bi 0.50000 0.50000 0.00000 1.00000
Se1 Se 0.96070 0.11030 0.80198 1.00000
Se2 Se 0.03930 0.88970 0.19802 1.00000
S1 S 0.33802 0.79318 0.71484 1.00000
S2 S 0.66198 0.20682 0.28516 1.00000
S3 S 0.58022 0.74764 0.08099 1.00000
S4 S 0.20773 0.70455 0.39401 1.00000
S5 S 0.41978 0.25236 0.91901 1.00000
S6 S 0.79227 0.29545 0.60599 1.00000
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