Ba(S3Br)2
Alexandria ALEXAlex-ID: agm005692963 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3190_spg12
BaS18 S8Br BaBr2
2023-07-12 22:45:41.636101
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692963).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005692963
data_agm005692963
_cell_length_a 4.82089
_cell_length_b 8.46372
_cell_length_c 8.47486
_cell_angle_alpha 105.16960
_cell_angle_beta 83.70041
_cell_angle_gamma 83.84698
_cell_volume 328.38719
_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 0.00000 0.00000 0.00000 1.00000
S1 S 0.93341 0.53195 0.28896 1.00000
S2 S 0.06659 0.46805 0.71104 1.00000
S3 S 0.84949 0.68532 0.68515 1.00000
S4 S 0.93379 0.28854 0.53224 1.00000
S5 S 0.06621 0.71146 0.46776 1.00000
S6 S 0.15051 0.31468 0.31485 1.00000
Br1 Br 0.49925 0.84516 0.15476 1.00000
Br2 Br 0.50075 0.15484 0.84524 1.00000
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