LiNb3InCl9
Alexandria ALEXAlex-ID: agm005257929 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D9_69_spg2
Nb6InCl15 Nb3In2Cl9 LiCl
2023-05-12 01:57:04.313595
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257929).
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 agm005257929
data_agm005257929
_cell_length_a 9.96470
_cell_length_b 9.40819
_cell_length_c 8.64303
_cell_angle_alpha 98.90106
_cell_angle_beta 92.89221
_cell_angle_gamma 89.01511
_cell_volume 799.46736
_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
Li1 Li 0.63060 0.53193 0.21766 1.00000
Li2 Li 0.36940 0.46807 0.78234 1.00000
Nb1 Nb 0.03993 0.98719 0.22428 1.00000
Nb2 Nb 0.96007 0.01281 0.77572 1.00000
Nb3 Nb 0.87546 0.08411 0.47865 1.00000
Nb4 Nb 0.50700 0.63909 0.55295 1.00000
Nb5 Nb 0.12454 0.91589 0.52135 1.00000
Nb6 Nb 0.49300 0.36091 0.44705 1.00000
In1 In 0.39219 0.87727 0.04801 1.00000
In2 In 0.60781 0.12273 0.95199 1.00000
Cl1 Cl 0.96275 0.24037 0.29877 1.00000
Cl2 Cl 0.64600 0.13492 0.34903 1.00000
Cl3 Cl 0.26400 0.05068 0.35292 1.00000
Cl4 Cl 0.84533 0.25425 0.86820 1.00000
Cl5 Cl 0.08364 0.16935 0.63401 1.00000
Cl6 Cl 0.71023 0.49093 0.48468 1.00000
Cl7 Cl 0.54103 0.74941 0.31327 1.00000
Cl8 Cl 0.35400 0.86508 0.65097 1.00000
Cl9 Cl 0.14500 0.08391 0.98730 1.00000
Cl10 Cl 0.03725 0.75963 0.70123 1.00000
Cl11 Cl 0.45897 0.25059 0.68673 1.00000
Cl12 Cl 0.54280 0.62788 0.84300 1.00000
Cl13 Cl 0.85500 0.91609 0.01270 1.00000
Cl14 Cl 0.15467 0.74575 0.13180 1.00000
Cl15 Cl 0.91636 0.83065 0.36599 1.00000
Cl16 Cl 0.28977 0.50907 0.51532 1.00000
Cl17 Cl 0.73600 0.94932 0.64708 1.00000
Cl18 Cl 0.45720 0.37212 0.15700 1.00000
