ClO2F3
Alexandria ALEXAlex-ID: agm005694932 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2810_spg15
ClO3F ClOF3 O2F
2023-08-24 03:03:00.196747
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694932).
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 agm005694932
data_agm005694932
_cell_length_a 4.41368
_cell_length_b 11.35136
_cell_length_c 5.67820
_cell_angle_alpha 121.53358
_cell_angle_beta 112.87069
_cell_angle_gamma 89.99999
_cell_volume 215.80058
_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
Cl1 Cl 0.19199 0.25000 0.00000 1.00000
Cl2 Cl 0.80801 0.75000 1.00000 1.00000
O1 O 0.36454 0.44111 0.76614 1.00000
O2 O 0.40160 0.94111 0.76614 1.00000
O3 O 0.59840 0.05889 0.23386 1.00000
O4 O 0.63546 0.55889 0.23386 1.00000
F1 F 0.43450 0.75000 1.00000 1.00000
F2 F 0.56550 0.25000 0.00000 1.00000
F3 F 0.65530 0.93246 0.67602 1.00000
F4 F 0.97928 0.56754 0.32398 1.00000
F5 F 0.02072 0.43246 0.67602 1.00000
F6 F 0.34470 0.06754 0.32398 1.00000
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