In(S3Br)2
Alexandria ALEXAlex-ID: agm005690545 · 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_74_spg12
InSBr In(S4Br)4
2023-07-09 16:24:10.146011
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690545).
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 agm005690545
data_agm005690545
_cell_length_a 4.50905
_cell_length_b 8.08830
_cell_length_c 8.11051
_cell_angle_alpha 107.28180
_cell_angle_beta 91.06473
_cell_angle_gamma 90.94860
_cell_volume 282.31678
_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
In1 In 0.00000 0.00000 0.00000 1.00000
S1 S 0.91434 0.52538 0.27325 1.00000
S2 S 0.08566 0.47462 0.72675 1.00000
S3 S 0.86694 0.68432 0.68435 1.00000
S4 S 0.91592 0.27228 0.52455 1.00000
S5 S 0.08408 0.72772 0.47545 1.00000
S6 S 0.13306 0.31568 0.31565 1.00000
Br1 Br 0.50048 0.86145 0.13739 1.00000
Br2 Br 0.49952 0.13855 0.86261 1.00000
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