H6N2Cl
Alexandria ALEXAlex-ID: agm005709022 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2548_spg15
H4NCl H7N2Cl N2
2023-07-07 09:25:07.743164
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709022).
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 agm005709022
data_agm005709022
_cell_length_a 6.50510
_cell_length_b 6.47507
_cell_length_c 6.47507
_cell_angle_alpha 61.59691
_cell_angle_beta 58.00864
_cell_angle_gamma 58.00864
_cell_volume 188.83916
_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 0.51317 0.66662 0.69163 1.00000
H2 H 0.98683 0.30837 0.33338 1.00000
H3 H 0.48683 0.33338 0.30837 1.00000
H4 H 0.01317 0.69163 0.66662 1.00000
H5 H 0.87915 0.85751 0.43899 1.00000
H6 H 0.62085 0.56101 0.14249 1.00000
H7 H 0.12085 0.14249 0.56101 1.00000
H8 H 0.37915 0.43899 0.85751 1.00000
H9 H 0.22402 0.70798 0.95249 1.00000
H10 H 0.27598 0.04751 0.29202 1.00000
H11 H 0.77598 0.29202 0.04751 1.00000
H12 H 0.72402 0.95249 0.70798 1.00000
N1 N 0.39802 0.58453 0.86233 1.00000
N2 N 0.10198 0.13767 0.41547 1.00000
N3 N 0.60198 0.41547 0.13767 1.00000
N4 N 0.89802 0.86233 0.58453 1.00000
Cl1 Cl 0.25000 0.22569 0.77431 1.00000
Cl2 Cl 0.75000 0.77431 0.22569 1.00000
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