HNCl
Alexandria ALEXAlex-ID: agm005587342 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_10892_spg2
H6NCl3 N2Cl HCl
2023-06-17 17:42:52.433191
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005587342).
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 agm005587342
data_agm005587342
_cell_length_a 3.80718
_cell_length_b 7.09898
_cell_length_c 14.76287
_cell_angle_alpha 126.84664
_cell_angle_beta 130.98711
_cell_angle_gamma 29.86889
_cell_volume 149.48801
_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 0.91517 0.92079 0.36797 1.00000
H2 H 0.08483 0.07921 0.63203 1.00000
N1 N 0.66609 0.42089 0.03681 1.00000
N2 N 0.33391 0.57911 0.96319 1.00000
Cl1 Cl 0.26181 0.10193 0.33263 1.00000
Cl2 Cl 0.73819 0.89807 0.66737 1.00000
Get direct link