Ba2Se4S
Alexandria ALEXAlex-ID: agm096020168 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_4651_spg12
BaSe2 BaS2 Se
2025-04-11 13:48:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096020168).
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 agm096020168
data_agm096020168
_cell_length_a 4.74063
_cell_length_b 5.59891
_cell_length_c 8.70129
_cell_angle_alpha 79.57506
_cell_angle_beta 89.12811
_cell_angle_gamma 75.45661
_cell_volume 219.75140
_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 0.07183 0.21512 0.99378 1.00000
Ba2 Ba 0.92106 0.64308 0.43217 1.00000
Se1 Se 0.47794 0.41627 0.21596 1.00000
Se2 Se 0.54298 0.87316 0.75114 1.00000
Se3 Se 0.30639 0.08508 0.39136 1.00000
Se4 Se 0.47023 0.47331 0.71110 1.00000
S1 S 0.70957 0.79398 0.00449 1.00000
Get direct link