KCd2S9
Alexandria ALEXAlex-ID: agm101696331 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_927_spg1
KS5 CdS18 CdS
2025-05-21 11:49:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101696331).
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 agm101696331
data_agm101696331
_cell_length_a 4.31872
_cell_length_b 9.26308
_cell_length_c 10.43511
_cell_angle_alpha 121.83759
_cell_angle_beta 82.36241
_cell_angle_gamma 94.15146
_cell_volume 351.49836
_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
K1 K 0.04957 0.96251 0.85133 1.00000
Cd1 Cd 0.94830 0.41922 0.66886 1.00000
Cd2 Cd 0.27156 0.54673 0.36434 1.00000
S1 S 0.52118 0.31028 0.92782 1.00000
S2 S 0.83446 0.19387 0.73330 1.00000
S3 S 0.99790 0.28483 0.37508 1.00000
S4 S 0.28041 0.08277 0.31827 1.00000
S5 S 0.39553 0.93859 0.09910 1.00000
S6 S 0.73087 0.35680 0.11271 1.00000
S7 S 0.58857 0.69128 0.58766 1.00000
S8 S 0.92661 0.60417 0.21995 1.00000
S9 S 0.45506 0.60895 0.74159 1.00000
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