H7C2NCl
Alexandria ALEXAlex-ID: agm091686576 · 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
ABC2D7_458_spg14
H4C H4NCl C
2025-05-27 21:20:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091686576).
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 agm091686576
data_agm091686576
_cell_length_a 4.70576
_cell_length_b 8.54826
_cell_length_c 10.64135
_cell_angle_alpha 90.00000
_cell_angle_beta 92.17592
_cell_angle_gamma 90.00000
_cell_volume 427.75149
_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 0.52720 0.92470 0.15092 1.00000
H2 H 0.47280 0.42470 0.34908 1.00000
H3 H 0.47280 0.07530 0.84908 1.00000
H4 H 0.52720 0.57530 0.65092 1.00000
H5 H 0.28990 0.78546 0.19903 1.00000
H6 H 0.71010 0.28546 0.30097 1.00000
H7 H 0.71010 0.21454 0.80097 1.00000
H8 H 0.28990 0.71454 0.69903 1.00000
H9 H 0.25989 0.86599 0.05198 1.00000
H10 H 0.74011 0.36599 0.44802 1.00000
H11 H 0.74011 0.13401 0.94802 1.00000
H12 H 0.25989 0.63401 0.55198 1.00000
H13 H 0.73451 0.66671 0.15138 1.00000
H14 H 0.26549 0.16671 0.34862 1.00000
H15 H 0.26549 0.33329 0.84862 1.00000
H16 H 0.73451 0.83329 0.65138 1.00000
H17 H 0.70832 0.75380 0.99856 1.00000
H18 H 0.29168 0.25380 0.50144 1.00000
H19 H 0.29168 0.24620 0.00144 1.00000
H20 H 0.70832 0.74620 0.49856 1.00000
H21 H 0.28256 0.51863 0.10373 1.00000
H22 H 0.71744 0.01863 0.39627 1.00000
H23 H 0.71744 0.48137 0.89627 1.00000
H24 H 0.28256 0.98137 0.60373 1.00000
H25 H 0.25451 0.60672 0.95278 1.00000
H26 H 0.74549 0.10672 0.54722 1.00000
H27 H 0.74549 0.39328 0.04722 1.00000
H28 H 0.25451 0.89328 0.45278 1.00000
C1 C 0.58618 0.70174 0.07407 1.00000
C2 C 0.41382 0.20174 0.42593 1.00000
C3 C 0.41382 0.29826 0.92593 1.00000
C4 C 0.58618 0.79826 0.57407 1.00000
C5 C 0.40724 0.56446 0.02619 1.00000
C6 C 0.59276 0.06446 0.47381 1.00000
C7 C 0.59276 0.43554 0.97381 1.00000
C8 C 0.40724 0.93554 0.52619 1.00000
N1 N 0.40143 0.82812 0.12343 1.00000
N2 N 0.59857 0.32812 0.37657 1.00000
N3 N 0.59857 0.17188 0.87657 1.00000
N4 N 0.40143 0.67188 0.62343 1.00000
Cl1 Cl 0.14249 0.89830 0.84159 1.00000
Cl2 Cl 0.85751 0.39830 0.65841 1.00000
Cl3 Cl 0.85751 0.10170 0.15841 1.00000
Cl4 Cl 0.14249 0.60170 0.34159 1.00000
