CsH4NCl2
Alexandria ALEXAlex-ID: agm004769802 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_518_spg141
H4NCl CsCl
2023-02-06 07:17:30.321486
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004769802).
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 agm004769802
data_agm004769802
_cell_length_a 9.52585
_cell_length_b 6.73731
_cell_length_c 8.46409
_cell_angle_alpha 66.55837
_cell_angle_beta 55.75578
_cell_angle_gamma 45.01289
_cell_volume 317.59467
_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
Cs1 Cs 0.75000 0.50000 0.50000 1.00000
Cs2 Cs 0.00000 0.00000 0.00000 1.00000
H1 H 0.45811 0.87373 0.08373 1.00000
H2 H 0.41557 0.12627 0.91627 1.00000
H3 H 0.66816 0.87373 0.91627 1.00000
H4 H 0.45816 0.12627 0.08373 1.00000
H5 H 0.29189 0.62627 0.41627 1.00000
H6 H 0.33443 0.37373 0.58373 1.00000
H7 H 0.08184 0.62627 0.58373 1.00000
H8 H 0.29184 0.37373 0.41627 1.00000
N1 N 0.25000 0.50000 0.50000 1.00000
N2 N 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.26613 0.00000 0.46774 1.00000
Cl2 Cl 0.73387 1.00000 0.53226 1.00000
Cl3 Cl 0.48387 0.50000 0.03226 1.00000
Cl4 Cl 0.01613 0.50000 0.96774 1.00000
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