H4NClO
Alexandria ALEXAlex-ID: agm005286441 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_404_spg14
H7ClO3 N2Cl H4NCl H2O
2023-05-11 07:04:38.061044
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286441).
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}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005286441
data_agm005286441
_cell_length_a 6.11210
_cell_length_b 6.98884
_cell_length_c 7.81105
_cell_angle_alpha 58.19097
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 283.54824
_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 0.51812 0.25809 0.69470 1.00000
H2 H 0.01812 0.74191 0.80530 1.00000
H3 H 0.48188 0.74191 0.30530 1.00000
H4 H 0.98188 0.25809 0.19470 1.00000
H5 H 0.84825 0.37223 0.72683 1.00000
H6 H 0.34825 0.62777 0.77317 1.00000
H7 H 0.15175 0.62777 0.27317 1.00000
H8 H 0.65175 0.37223 0.22683 1.00000
H9 H 0.96130 0.21721 0.63804 1.00000
H10 H 0.46130 0.78279 0.86196 1.00000
H11 H 0.03870 0.78279 0.36196 1.00000
H12 H 0.53870 0.21721 0.13804 1.00000
H13 H 0.67507 0.08032 0.36595 1.00000
H14 H 0.17507 0.91968 0.13405 1.00000
H15 H 0.32493 0.91968 0.63405 1.00000
H16 H 0.82493 0.08032 0.86595 1.00000
N1 N 0.16832 0.77435 0.27776 1.00000
N2 N 0.66832 0.22565 0.22224 1.00000
N3 N 0.33168 0.77435 0.77776 1.00000
N4 N 0.83168 0.22565 0.72224 1.00000
Cl1 Cl 0.67937 0.73971 0.09923 1.00000
Cl2 Cl 0.17937 0.26029 0.40077 1.00000
Cl3 Cl 0.32063 0.26029 0.90077 1.00000
Cl4 Cl 0.82063 0.73971 0.59923 1.00000
O1 O 0.63868 0.23978 0.61544 1.00000
O2 O 0.36132 0.76022 0.38456 1.00000
O3 O 0.13868 0.76022 0.88456 1.00000
O4 O 0.86132 0.23978 0.11544 1.00000
