H2Cl6F
Alexandria ALEXAlex-ID: agm005772888 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2453_spg1
HCl2F HCl5 HF
2023-07-07 12:26:34.931720
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772888).
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 agm005772888
data_agm005772888
_cell_length_a 4.23525
_cell_length_b 7.44031
_cell_length_c 14.34758
_cell_angle_alpha 53.72084
_cell_angle_beta 134.33553
_cell_angle_gamma 104.40849
_cell_volume 249.83009
_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
H1 H 0.53859 0.78384 0.51962 1.00000
H2 H 0.41983 0.25325 0.48877 1.00000
Cl1 Cl 0.34585 0.59456 0.81687 1.00000
Cl2 Cl 0.86422 0.18473 0.60314 1.00000
Cl3 Cl 0.63037 0.33123 0.21475 1.00000
Cl4 Cl 0.71690 0.30825 0.89975 1.00000
Cl5 Cl 0.11242 0.82914 0.39238 1.00000
Cl6 Cl 0.32927 0.65654 0.09731 1.00000
F1 F 0.04256 0.05848 0.96741 1.00000
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