Y6S8Cl
Alexandria ALEXAlex-ID: agm072118775 · 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
AB6C8_243_spg2
YSCl Y3S4 Y2S3
2024-10-07 08:35:16.784485
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072118775).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm072118775
data_agm072118775
_cell_length_a 6.71836
_cell_length_b 6.96876
_cell_length_c 8.93933
_cell_angle_alpha 73.18804
_cell_angle_beta 81.48188
_cell_angle_gamma 81.63187
_cell_volume 393.88189
_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 0.55407 0.29259 0.39604 1.00000
Y2 Y 0.87750 0.95881 0.71526 1.00000
Y3 Y 0.22746 0.60520 0.06703 1.00000
Y4 Y 0.44593 0.70741 0.60396 1.00000
Y5 Y 0.12250 0.04119 0.28474 1.00000
Y6 Y 0.77254 0.39480 0.93297 1.00000
S1 S 0.33368 0.66685 0.33199 1.00000
S2 S 0.66632 0.33315 0.66801 1.00000
S3 S 0.77111 0.91435 0.45155 1.00000
S4 S 0.44243 0.24143 0.12346 1.00000
S5 S 0.10122 0.58586 0.79297 1.00000
S6 S 0.22889 0.08565 0.54845 1.00000
S7 S 0.55757 0.75857 0.87654 1.00000
S8 S 0.89878 0.41414 0.20703 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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