Nb(InCl2)6
Alexandria ALEXAlex-ID: agm006114037 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_2_spg148
InCl2 In7Cl9 Nb3In2Cl9
2023-08-25 18:11:47.830035
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006114037).
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 agm006114037
data_agm006114037
_cell_length_a 8.59108
_cell_length_b 8.59108
_cell_length_c 8.59108
_cell_angle_alpha 97.83384
_cell_angle_beta 97.83385
_cell_angle_gamma 97.83383
_cell_volume 614.50049
_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
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
In1 In 0.16209 0.32997 0.63713 1.00000
In2 In 0.67003 0.36287 0.83791 1.00000
In3 In 0.36287 0.83791 0.67003 1.00000
In4 In 0.83791 0.67003 0.36287 1.00000
In5 In 0.32997 0.63713 0.16209 1.00000
In6 In 0.63713 0.16209 0.32997 1.00000
Cl1 Cl 0.56871 0.81904 0.43535 1.00000
Cl2 Cl 0.81904 0.43535 0.56871 1.00000
Cl3 Cl 0.43535 0.56871 0.81904 1.00000
Cl4 Cl 0.43129 0.18096 0.56465 1.00000
Cl5 Cl 0.18096 0.56465 0.43129 1.00000
Cl6 Cl 0.56465 0.43129 0.18096 1.00000
Cl7 Cl 0.01218 0.94670 0.72036 1.00000
Cl8 Cl 0.27964 0.98782 0.05330 1.00000
Cl9 Cl 0.05330 0.27964 0.98782 1.00000
Cl10 Cl 0.98782 0.05330 0.27964 1.00000
Cl11 Cl 0.72036 0.01218 0.94670 1.00000
Cl12 Cl 0.94670 0.72036 0.01218 1.00000
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