Ba8Se3S4Br
Alexandria ALEXAlex-ID: agm044183668 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_63_spg12
Ba6S5Br Ba6Se5Br BaS
2025-02-28 20:31:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044183668).
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 agm044183668
data_agm044183668
_cell_length_a 9.29035
_cell_length_b 9.29035
_cell_length_c 9.29035
_cell_angle_alpha 59.75578
_cell_angle_beta 59.75578
_cell_angle_gamma 59.75578
_cell_volume 563.85390
_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 0.74728 0.25870 0.25870 1.00000
Ba2 Ba 0.25870 0.74728 0.25870 1.00000
Ba3 Ba 0.24734 0.24734 0.24734 1.00000
Ba4 Ba 0.25870 0.25870 0.74728 1.00000
Ba5 Ba 0.74130 0.74130 0.25272 1.00000
Ba6 Ba 0.75266 0.75266 0.75266 1.00000
Ba7 Ba 0.74130 0.25272 0.74130 1.00000
Ba8 Ba 0.25272 0.74130 0.74130 1.00000
Se1 Se 0.50000 0.00000 0.50000 1.00000
Se2 Se 0.00000 0.50000 0.50000 1.00000
Se3 Se 0.50000 0.50000 0.00000 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
S2 S 0.00000 0.00000 0.50000 1.00000
S3 S 0.00000 0.50000 0.00000 1.00000
S4 S 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
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