Y4CdS8
Alexandria ALEXAlex-ID: agm097495232 · 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
AB4C8_16_spg12
CdS18 Y2S3 CdS
2025-06-19 14:30:57
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097495232).
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 agm097495232
data_agm097495232
_cell_length_a 6.04087
_cell_length_b 8.13857
_cell_length_c 8.32887
_cell_angle_alpha 117.91420
_cell_angle_beta 102.83245
_cell_angle_gamma 83.81434
_cell_volume 352.79714
_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
Y1 Y 0.96900 0.93475 0.92921 1.00000
Y2 Y 0.03158 0.49051 0.50041 1.00000
Y3 Y 0.94829 0.49862 0.99518 1.00000
Y4 Y 0.00789 0.95579 0.47775 1.00000
Cd1 Cd 0.42369 0.30162 0.18002 1.00000
S1 S 0.38846 0.20695 0.43119 1.00000
S2 S 0.21064 0.62217 0.85591 1.00000
S3 S 0.23768 0.63151 0.33240 1.00000
S4 S 0.19804 0.15237 0.84814 1.00000
S5 S 0.77459 0.84055 0.13422 1.00000
S6 S 0.72523 0.28545 0.58759 1.00000
S7 S 0.81953 0.28899 0.14356 1.00000
S8 S 0.76541 0.79072 0.58443 1.00000
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