Cd(S4Br)2
Alexandria ALEXAlex-ID: agm005963855 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_2203_spg2
CdS18 Cd(S3Br)2 S8Br
2023-09-30 16:30:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963855).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005963855
data_agm005963855
_cell_length_a 8.92011
_cell_length_b 9.61372
_cell_length_c 8.15637
_cell_angle_alpha 47.94832
_cell_angle_beta 126.27240
_cell_angle_gamma 132.55270
_cell_volume 370.10179
_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
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
S1 S 0.13908 0.24248 0.55643 1.00000
S2 S 0.88742 0.31458 0.92546 1.00000
S3 S 0.91775 0.39572 0.21529 1.00000
S4 S 0.08225 0.60428 0.78471 1.00000
S5 S 0.11258 0.68542 0.07454 1.00000
S6 S 0.86092 0.75752 0.44357 1.00000
S7 S 0.41422 0.48936 0.56802 1.00000
S8 S 0.58578 0.51064 0.43198 1.00000
Br1 Br 0.36531 0.14619 0.21795 1.00000
Br2 Br 0.63469 0.85381 0.78205 1.00000
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