H5C2ClO
Alexandria ALEXAlex-ID: agm006220331 · 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_146_spg14
H4C H3ClO C
2024-01-29 07:27:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006220331).
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 agm006220331
data_agm006220331
_cell_length_a 8.58937
_cell_length_b 6.57007
_cell_length_c 8.79540
_cell_angle_alpha 69.59357
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 465.19905
_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 0.76605 0.81776 0.69740 1.00000
H2 H 0.26605 0.18224 0.80260 1.00000
H3 H 0.23395 0.18224 0.30260 1.00000
H4 H 0.73395 0.81776 0.19740 1.00000
H5 H 0.62785 0.01552 0.57135 1.00000
H6 H 0.12785 0.98448 0.92865 1.00000
H7 H 0.37215 0.98448 0.42865 1.00000
H8 H 0.87215 0.01552 0.07135 1.00000
H9 H 0.73902 0.45663 0.70301 1.00000
H10 H 0.23902 0.54337 0.79699 1.00000
H11 H 0.26098 0.54337 0.29699 1.00000
H12 H 0.76098 0.45663 0.20301 1.00000
H13 H 0.56838 0.43780 0.82626 1.00000
H14 H 0.06838 0.56220 0.67374 1.00000
H15 H 0.43162 0.56220 0.17374 1.00000
H16 H 0.93162 0.43780 0.32626 1.00000
H17 H 0.55501 0.38124 0.64109 1.00000
H18 H 0.05501 0.61876 0.85891 1.00000
H19 H 0.44499 0.61876 0.35891 1.00000
H20 H 0.94499 0.38124 0.14109 1.00000
C1 C 0.64358 0.85380 0.66250 1.00000
C2 C 0.14358 0.14620 0.83750 1.00000
C3 C 0.35642 0.14620 0.33750 1.00000
C4 C 0.85642 0.85380 0.16250 1.00000
C5 C 0.61209 0.48158 0.70127 1.00000
C6 C 0.11209 0.51842 0.79873 1.00000
C7 C 0.38791 0.51842 0.29873 1.00000
C8 C 0.88791 0.48158 0.20127 1.00000
O1 O 0.57384 0.70375 0.60813 1.00000
O2 O 0.07384 0.29625 0.89187 1.00000
O3 O 0.42616 0.29625 0.39187 1.00000
O4 O 0.92616 0.70375 0.10813 1.00000
Cl1 Cl 0.54940 0.86899 0.84851 1.00000
Cl2 Cl 0.04940 0.13101 0.65149 1.00000
Cl3 Cl 0.45060 0.13101 0.15149 1.00000
Cl4 Cl 0.95060 0.86899 0.34851 1.00000
