Ni2I3Cl
Alexandria ALEXAlex-ID: agm005692012 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_993_spg12
NiI2 NiCl2
2023-08-17 07:51:08.999785
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692012).
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 agm005692012
data_agm005692012
_cell_length_a 3.86181
_cell_length_b 9.29111
_cell_length_c 10.91526
_cell_angle_alpha 94.80611
_cell_angle_beta 79.81078
_cell_angle_gamma 78.00522
_cell_volume 374.08444
_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
Ni1 Ni 0.87991 0.35792 0.88226 1.00000
Ni2 Ni 0.12009 0.64208 0.11774 1.00000
Ni3 Ni 0.62346 0.11531 0.63777 1.00000
Ni4 Ni 0.37654 0.88469 0.36223 1.00000
I1 I 0.06625 0.06274 0.80475 1.00000
I2 I 0.93375 0.93726 0.19525 1.00000
I3 I 0.70098 0.65633 0.94172 1.00000
I4 I 0.29902 0.34367 0.05828 1.00000
I5 I 0.82211 0.82854 0.52724 1.00000
I6 I 0.17789 0.17146 0.47276 1.00000
Cl1 Cl 0.44693 0.37043 0.73572 1.00000
Cl2 Cl 0.55307 0.62957 0.26428 1.00000
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