BaSeS4
Alexandria ALEXAlex-ID: agm005752298 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3614_spg15
BaS3 SeS7 Se
2023-07-31 12:42:47.810588
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752298).
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 agm005752298
data_agm005752298
_cell_length_a 7.58222
_cell_length_b 7.58222
_cell_length_c 13.20590
_cell_angle_alpha 95.61441
_cell_angle_beta 141.27925
_cell_angle_gamma 58.04383
_cell_volume 324.22872
_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 0.35662 0.10662 0.25000 1.00000
Ba2 Ba 0.64338 0.89338 0.75000 1.00000
Se1 Se 0.50000 0.50000 0.50000 1.00000
Se2 Se 0.50000 0.00000 0.00000 1.00000
S1 S 0.88330 0.61079 0.62204 1.00000
S2 S 0.93556 0.96839 0.31898 1.00000
S3 S 0.06444 0.03161 0.68102 1.00000
S4 S 0.51125 0.73874 0.12204 1.00000
S5 S 0.48875 0.26126 0.87796 1.00000
S6 S 0.14941 0.61658 0.18102 1.00000
S7 S 0.85059 0.38342 0.81898 1.00000
S8 S 0.11670 0.38921 0.37796 1.00000
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