YClO2
Alexandria ALEXAlex-ID: agm005222743 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7096_spg62
Y(ClO3)3 YClO YO2
2023-05-07 08:24:24.348078
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005222743).
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 agm005222743
data_agm005222743
_cell_length_a 3.60821
_cell_length_b 6.25367
_cell_length_c 11.85335
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 267.46579
_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 0.25000 0.75293 0.08113 1.00000
Y2 Y 0.75000 0.24707 0.91887 1.00000
Y3 Y 0.75000 0.25293 0.41887 1.00000
Y4 Y 0.25000 0.74707 0.58113 1.00000
Cl1 Cl 0.25000 0.11125 0.25785 1.00000
Cl2 Cl 0.75000 0.88875 0.74215 1.00000
Cl3 Cl 0.75000 0.61125 0.24215 1.00000
Cl4 Cl 0.25000 0.38875 0.75785 1.00000
O1 O 0.25000 0.40093 0.02955 1.00000
O2 O 0.75000 0.59907 0.97045 1.00000
O3 O 0.75000 0.90093 0.47045 1.00000
O4 O 0.25000 0.09907 0.52955 1.00000
O5 O 0.25000 0.50818 0.43622 1.00000
O6 O 0.75000 0.49182 0.56378 1.00000
O7 O 0.75000 0.00818 0.06378 1.00000
O8 O 0.25000 0.99182 0.93622 1.00000
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