Cu(NiI3)2
Alexandria ALEXAlex-ID: agm005689852 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_966_spg15
NiI2 I Cu3I4
2023-07-09 01:43:21.686400
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689852).
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 agm005689852
data_agm005689852
_cell_length_a 7.74412
_cell_length_b 10.18774
_cell_length_c 10.18774
_cell_angle_alpha 81.74548
_cell_angle_beta 69.54271
_cell_angle_gamma 69.54271
_cell_volume 705.36791
_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
Cu1 Cu 0.25000 0.81408 0.18592 1.00000
Cu2 Cu 0.75000 0.18592 0.81408 1.00000
Ni1 Ni 0.62530 0.38236 0.20744 1.00000
Ni2 Ni 0.87470 0.79256 0.61764 1.00000
Ni3 Ni 0.37470 0.61764 0.79256 1.00000
Ni4 Ni 0.12530 0.20744 0.38236 1.00000
I1 I 0.77909 0.31387 0.39714 1.00000
I2 I 0.72091 0.60286 0.68613 1.00000
I3 I 0.22091 0.68613 0.60286 1.00000
I4 I 0.27909 0.39714 0.31387 1.00000
I5 I 0.08253 0.18715 0.63772 1.00000
I6 I 0.41747 0.36228 0.81285 1.00000
I7 I 0.91747 0.81285 0.36228 1.00000
I8 I 0.58253 0.63772 0.18715 1.00000
I9 I 0.80815 0.17711 0.05410 1.00000
I10 I 0.69185 0.94590 0.82289 1.00000
I11 I 0.19185 0.82289 0.94590 1.00000
I12 I 0.30815 0.05410 0.17711 1.00000
Get direct link