Si2NCl5
Alexandria ALEXAlex-ID: agm005247368 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_2724_spg14
SiNCl SiCl4
2024-10-06 13:15:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247368).
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 agm005247368
data_agm005247368
_cell_length_a 13.55246
_cell_length_b 6.88570
_cell_length_c 11.81624
_cell_angle_alpha 68.60920
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1026.71126
_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
Si1 Si 0.58701 0.55240 0.50797 1.00000
Si2 Si 0.08701 0.44760 0.99203 1.00000
Si3 Si 0.41299 0.44760 0.49203 1.00000
Si4 Si 0.91299 0.55240 0.00797 1.00000
Si5 Si 0.49900 0.76679 0.24147 1.00000
Si6 Si 0.99900 0.23321 0.25853 1.00000
Si7 Si 0.50100 0.23321 0.75853 1.00000
Si8 Si 0.00100 0.76679 0.74147 1.00000
N1 N 0.49720 0.62059 0.39393 1.00000
N2 N 0.99720 0.37941 0.10607 1.00000
N3 N 0.50280 0.37941 0.60607 1.00000
N4 N 0.00280 0.62059 0.89393 1.00000
Cl1 Cl 0.70956 0.41904 0.46852 1.00000
Cl2 Cl 0.20956 0.58096 0.03148 1.00000
Cl3 Cl 0.29044 0.58096 0.53148 1.00000
Cl4 Cl 0.79044 0.41904 0.96852 1.00000
Cl5 Cl 0.63185 0.78523 0.56321 1.00000
Cl6 Cl 0.13185 0.21477 0.93679 1.00000
Cl7 Cl 0.36815 0.21477 0.43679 1.00000
Cl8 Cl 0.86815 0.78523 0.06321 1.00000
Cl9 Cl 0.36490 0.90501 0.18920 1.00000
Cl10 Cl 0.86490 0.09499 0.31080 1.00000
Cl11 Cl 0.63510 0.09499 0.81080 1.00000
Cl12 Cl 0.13510 0.90501 0.68920 1.00000
Cl13 Cl 0.60625 0.98829 0.20857 1.00000
Cl14 Cl 0.10625 0.01171 0.29143 1.00000
Cl15 Cl 0.39375 0.01171 0.79143 1.00000
Cl16 Cl 0.89375 0.98829 0.70857 1.00000
Cl17 Cl 0.52834 0.58847 0.14032 1.00000
Cl18 Cl 0.02834 0.41153 0.35968 1.00000
Cl19 Cl 0.47166 0.41153 0.85968 1.00000
Cl20 Cl 0.97166 0.58847 0.64032 1.00000
