Y3C2Cl
Alexandria ALEXAlex-ID: agm005803200 · 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
AB2C3_793_spg2
Y2CCl Y4C5 Y2C
2023-08-07 08:38:39.012973
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005803200).
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 agm005803200
data_agm005803200
_cell_length_a 3.66884
_cell_length_b 6.58681
_cell_length_c 10.65271
_cell_angle_alpha 65.37332
_cell_angle_beta 90.00000
_cell_angle_gamma 106.17065
_cell_volume 222.76450
_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 0.66418 0.32837 0.93090 1.00000
Y2 Y 0.97485 0.94970 0.77422 1.00000
Y3 Y 0.64048 0.28096 0.40366 1.00000
Y4 Y 0.02515 0.05030 0.22578 1.00000
Y5 Y 0.33582 0.67163 0.06910 1.00000
Y6 Y 0.35952 0.71904 0.59634 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
C2 C 0.00000 0.00000 0.50000 1.00000
C3 C 0.66549 0.33097 0.16768 1.00000
C4 C 0.33451 0.66903 0.83232 1.00000
Cl1 Cl 0.32871 0.65742 0.34344 1.00000
Cl2 Cl 0.67129 0.34258 0.65656 1.00000
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