CaN2Cl3
Alexandria ALEXAlex-ID: agm005696252 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2639_spg15
N2Cl CaCl2
2023-08-23 18:57:10.250950
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696252).
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 agm005696252
data_agm005696252
_cell_length_a 7.58350
_cell_length_b 7.62071
_cell_length_c 7.04511
_cell_angle_alpha 104.42930
_cell_angle_beta 122.56185
_cell_angle_gamma 90.00001
_cell_volume 327.80861
_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
Ca1 Ca 0.08146 0.25000 1.00000 1.00000
Ca2 Ca 0.91854 0.75000 0.00000 1.00000
N1 N 0.30839 0.30273 0.82003 1.00000
N2 N 0.51164 0.80273 0.82003 1.00000
N3 N 0.48836 0.19727 0.17997 1.00000
N4 N 0.69161 0.69727 0.17997 1.00000
Cl1 Cl 0.48535 0.75000 0.00000 1.00000
Cl2 Cl 0.51465 0.25000 1.00000 1.00000
Cl3 Cl 0.02802 0.89286 0.75840 1.00000
Cl4 Cl 0.26962 0.60714 0.24160 1.00000
Cl5 Cl 0.73038 0.39286 0.75840 1.00000
Cl6 Cl 0.97198 0.10714 0.24160 1.00000
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