CN4Cl
Alexandria ALEXAlex-ID: agm005223550 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_796_spg14
N2Cl C N2
2023-05-09 19:22:06.288941
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223550).
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 agm005223550
data_agm005223550
_cell_length_a 13.51481
_cell_length_b 6.05782
_cell_length_c 8.44794
_cell_angle_alpha 69.04784
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 645.90429
_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
C1 C 0.88496 0.58093 0.33087 1.00000
C2 C 0.61504 0.58093 0.83087 1.00000
C3 C 0.11504 0.41907 0.66913 1.00000
C4 C 0.38496 0.41907 0.16913 1.00000
N1 N 0.16783 0.08287 0.26160 1.00000
N2 N 0.33217 0.08287 0.76160 1.00000
N3 N 0.83217 0.91713 0.73840 1.00000
N4 N 0.66783 0.91713 0.23840 1.00000
N5 N 0.10932 0.94901 0.27194 1.00000
N6 N 0.39068 0.94901 0.77194 1.00000
N7 N 0.89068 0.05099 0.72806 1.00000
N8 N 0.60932 0.05099 0.22806 1.00000
N9 N 0.88867 0.67812 0.43638 1.00000
N10 N 0.61133 0.67812 0.93638 1.00000
N11 N 0.11133 0.32188 0.56362 1.00000
N12 N 0.38867 0.32188 0.06362 1.00000
N13 N 0.88195 0.48181 0.22633 1.00000
N14 N 0.61805 0.48181 0.72633 1.00000
N15 N 0.11805 0.51819 0.77367 1.00000
N16 N 0.38195 0.51819 0.27367 1.00000
Cl1 Cl 0.37957 0.70644 0.46371 1.00000
Cl2 Cl 0.12043 0.70644 0.96371 1.00000
Cl3 Cl 0.62043 0.29356 0.53629 1.00000
Cl4 Cl 0.87957 0.29356 0.03629 1.00000
