CdS
Alexandria ALEXAlex-ID: agm073817841 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_9998_spg2
CdS
2025-01-16 08:09:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073817841).
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 agm073817841
data_agm073817841
_cell_length_a 4.19472
_cell_length_b 4.19472
_cell_length_c 20.64578
_cell_angle_alpha 84.14049
_cell_angle_beta 95.85951
_cell_angle_gamma 120.02800
_cell_volume 312.32584
_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 0.19180 0.80820 0.30640 1.00000
Cd2 Cd 0.08087 0.91913 0.97321 1.00000
Cd3 Cd 0.96742 0.03258 0.63994 1.00000
Cd4 Cd 0.69117 0.30883 0.80656 1.00000
Cd5 Cd 0.57950 0.42050 0.47317 1.00000
Cd6 Cd 0.80378 0.19622 0.13983 1.00000
S1 S 0.01051 0.98949 0.76527 1.00000
S2 S 0.23243 0.76757 0.43174 1.00000
S3 S 0.12308 0.87692 0.09853 1.00000
S4 S 0.84478 0.15522 0.26514 1.00000
S5 S 0.73377 0.26623 0.93190 1.00000
S6 S 0.62041 0.37959 0.59850 1.00000
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