SiH4NCl3
Alexandria ALEXAlex-ID: agm002279693 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D4_42_spg146
SiCl4 H4NCl Si
2018-10-02 19:10:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002279693).
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 agm002279693
data_agm002279693
_cell_length_a 5.77679
_cell_length_b 5.77665
_cell_length_c 5.77649
_cell_angle_alpha 105.08030
_cell_angle_beta 74.92293
_cell_angle_gamma 105.08425
_cell_volume 175.84383
_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 0.87811 0.84492 0.99307 1.00000
H2 H 0.99398 0.12294 0.15517 1.00000
H3 H 0.15609 0.00705 0.87720 1.00000
H4 H 0.12121 0.87984 0.12036 1.00000
Si1 Si 0.51135 0.48961 0.51047 1.00000
N1 N 0.03765 0.96339 0.03674 1.00000
Cl1 Cl 0.51484 0.61398 0.91191 1.00000
Cl2 Cl 0.38697 0.08814 0.51395 1.00000
Cl3 Cl 0.91279 0.48614 0.38612 1.00000
Get direct link