K2(NbI3)3
Alexandria ALEXAlex-ID: agm005608463 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_29_spg12
Nb3I7 KI
2023-06-14 05:59:05.085449
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005608463).
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 agm005608463
data_agm005608463
_cell_length_a 11.15909
_cell_length_b 11.15474
_cell_length_c 11.15474
_cell_angle_alpha 117.99285
_cell_angle_beta 102.23943
_cell_angle_gamma 102.23942
_cell_volume 1117.40227
_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 0.15883 0.54906 0.22825 1.00000
K2 K 0.84117 0.77175 0.45094 1.00000
K3 K 0.84117 0.45094 0.77175 1.00000
K4 K 0.15883 0.22825 0.54906 1.00000
Nb1 Nb 0.38905 0.11430 0.11430 1.00000
Nb2 Nb 0.61095 0.88570 0.88570 1.00000
Nb3 Nb 0.62611 0.04050 0.19820 1.00000
Nb4 Nb 0.37389 0.80180 0.95950 1.00000
Nb5 Nb 0.37389 0.95950 0.80180 1.00000
Nb6 Nb 0.62611 0.19820 0.04050 1.00000
I1 I 0.50000 0.20373 0.79627 1.00000
I2 I 0.17980 0.49962 0.89726 1.00000
I3 I 0.17980 0.89726 0.49962 1.00000
I4 I 0.82020 0.50038 0.10274 1.00000
I5 I 0.77691 0.71536 0.71536 1.00000
I6 I 0.22309 0.28464 0.28464 1.00000
I7 I 0.51934 0.40243 0.19751 1.00000
I8 I 0.48066 0.80249 0.59757 1.00000
I9 I 0.48066 0.59757 0.80249 1.00000
I10 I 0.51934 0.19751 0.40243 1.00000
I11 I 0.17482 0.69032 0.69032 1.00000
I12 I 0.80540 0.90749 0.10951 1.00000
I13 I 0.80540 0.10951 0.90749 1.00000
I14 I 0.19460 0.09251 0.89049 1.00000
I15 I 0.19460 0.89049 0.09251 1.00000
I16 I 0.50000 0.79627 0.20373 1.00000
I17 I 0.82518 0.30968 0.30968 1.00000
I18 I 0.82020 0.10274 0.50038 1.00000
