CaY5S6
Alexandria ALEXAlex-ID: agm034893560 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_53_spg71
CaY4S5 YS
2025-02-06 16:59:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034893560).
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 agm034893560
data_agm034893560
_cell_length_a 8.79821
_cell_length_b 8.79821
_cell_length_c 7.87635
_cell_angle_alpha 76.90754
_cell_angle_beta 103.09246
_cell_angle_gamma 154.19588
_cell_volume 258.13198
_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
Ca1 Ca 0.50000 0.50000 0.00000 1.00000
Y1 Y 0.16975 0.83025 0.33925 1.00000
Y2 Y 0.83025 0.16975 0.66075 1.00000
Y3 Y 0.50000 0.50000 0.50000 1.00000
Y4 Y 0.16729 0.83271 0.82903 1.00000
Y5 Y 0.83271 0.16729 0.17097 1.00000
S1 S 0.66675 0.33325 0.08266 1.00000
S2 S 0.33480 0.66520 0.41711 1.00000
S3 S 0.33325 0.66675 0.91734 1.00000
S4 S 0.99900 0.00100 0.74811 1.00000
S5 S 0.00100 0.99900 0.25189 1.00000
S6 S 0.66520 0.33480 0.58289 1.00000
获取直接链接