KNiI3
Alexandria ALEXAlex-ID: agm005756036 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1592_spg87
NiI2 KI
2023-07-04 11:11:10.402727
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756036).
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 agm005756036
data_agm005756036
_cell_length_a 7.57901
_cell_length_b 7.57870
_cell_length_c 8.43304
_cell_angle_alpha 63.42676
_cell_angle_beta 63.10786
_cell_angle_gamma 90.04227
_cell_volume 373.63699
_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
K1 K 0.80089 0.51297 0.23293 1.00000
K2 K 0.30099 0.01134 0.23301 1.00000
Ni1 Ni 0.13640 0.34774 0.56173 1.00000
Ni2 Ni 0.96724 0.17891 0.90081 1.00000
I1 I 0.32933 0.53938 0.17614 1.00000
I2 I 0.23619 0.53524 0.73022 1.00000
I3 I 0.32253 0.07901 0.73289 1.00000
I4 I 0.78095 0.44735 0.73042 1.00000
I5 I 0.77415 0.98668 0.28671 1.00000
I6 I 0.86738 0.99117 0.73274 1.00000
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