Ca2N2Cl
Alexandria ALEXAlex-ID: agm003398564 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1472_spg15
Ca2NCl CaN6 Ca(NCl)2
2022-02-11 08:19:42.754014
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003398564).
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 agm003398564
data_agm003398564
_cell_length_a 3.94579
_cell_length_b 6.46946
_cell_length_c 7.28441
_cell_angle_alpha 102.90425
_cell_angle_beta 105.71413
_cell_angle_gamma 90.00000
_cell_volume 174.11661
_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 0.84582 0.15261 0.30335 1.00000
Ca2 Ca 0.45753 0.65261 0.30335 1.00000
Ca3 Ca 0.15418 0.84739 0.69665 1.00000
Ca4 Ca 0.54247 0.34739 0.69665 1.00000
N1 N 0.91038 0.47454 0.55760 1.00000
N2 N 0.35279 0.02546 0.44240 1.00000
N3 N 0.08962 0.52546 0.44240 1.00000
N4 N 0.64721 0.97454 0.55760 1.00000
Cl1 Cl 0.73330 0.75000 0.00000 1.00000
Cl2 Cl 0.26670 0.25000 0.00000 1.00000
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