H5C2ClO
Alexandria ALEXAlex-ID: agm005291016 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_877_spg14
H4C H3ClO C
2024-10-05 03:03:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291016).
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 agm005291016
data_agm005291016
_cell_length_a 8.42480
_cell_length_b 6.49604
_cell_length_c 8.81171
_cell_angle_alpha 67.25832
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 444.75413
_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 0.84999 0.60042 0.92704 1.00000
H2 H 0.47283 0.95258 0.65084 1.00000
H3 H 0.28988 0.50922 0.18226 1.00000
H4 H 0.65001 0.60042 0.42704 1.00000
H5 H 0.21012 0.50922 0.68226 1.00000
H6 H 0.97283 0.04742 0.84916 1.00000
H7 H 0.71012 0.49078 0.81774 1.00000
H8 H 0.34999 0.39958 0.57296 1.00000
H9 H 0.77331 0.14997 0.80061 1.00000
H10 H 0.72669 0.14997 0.30061 1.00000
H11 H 0.27331 0.85003 0.69939 1.00000
H12 H 0.78988 0.49078 0.31774 1.00000
H13 H 0.15001 0.39958 0.07296 1.00000
H14 H 0.93386 0.28364 0.66264 1.00000
H15 H 0.02717 0.95258 0.15084 1.00000
H16 H 0.06614 0.71636 0.33736 1.00000
H17 H 0.52717 0.04742 0.34916 1.00000
H18 H 0.56614 0.28364 0.16264 1.00000
H19 H 0.22669 0.85003 0.19939 1.00000
H20 H 0.43386 0.71636 0.83736 1.00000
C1 C 0.89957 0.19680 0.79240 1.00000
C2 C 0.33496 0.47689 0.66243 1.00000
C3 C 0.16504 0.47689 0.16243 1.00000
C4 C 0.83496 0.52311 0.83757 1.00000
C5 C 0.60043 0.19680 0.29240 1.00000
C6 C 0.10043 0.80320 0.20760 1.00000
C7 C 0.66504 0.52311 0.33757 1.00000
C8 C 0.39957 0.80320 0.70760 1.00000
Cl1 Cl 0.60483 0.74355 0.13714 1.00000
Cl2 Cl 0.89517 0.74355 0.63714 1.00000
Cl3 Cl 0.10483 0.25645 0.36286 1.00000
Cl4 Cl 0.39517 0.25645 0.86286 1.00000
O1 O 0.42909 0.66365 0.61702 1.00000
O2 O 0.57091 0.33635 0.38298 1.00000
O3 O 0.92909 0.33635 0.88298 1.00000
O4 O 0.07091 0.66365 0.11702 1.00000
