Nb3Cd2Cl9
Alexandria ALEXAlex-ID: agm005607822 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_29_spg12
CdCl2 Nb3Cl7 Cd
2023-06-14 00:20:09.849788
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607822).
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 agm005607822
data_agm005607822
_cell_length_a 9.58039
_cell_length_b 9.51881
_cell_length_c 9.51881
_cell_angle_alpha 119.75079
_cell_angle_beta 100.41514
_cell_angle_gamma 100.41515
_cell_volume 703.05151
_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 0.37044 0.13420 0.13420 1.00000
Nb2 Nb 0.62956 0.86580 0.86580 1.00000
Nb3 Nb 0.63700 0.04581 0.22319 1.00000
Nb4 Nb 0.36300 0.77681 0.95419 1.00000
Nb5 Nb 0.36300 0.95419 0.77681 1.00000
Nb6 Nb 0.63700 0.22319 0.04581 1.00000
Cd1 Cd 0.15387 0.53946 0.21596 1.00000
Cd2 Cd 0.84613 0.78404 0.46054 1.00000
Cd3 Cd 0.84613 0.46054 0.78404 1.00000
Cd4 Cd 0.15387 0.21596 0.53946 1.00000
Cl1 Cl 0.50000 0.20957 0.79043 1.00000
Cl2 Cl 0.17840 0.48374 0.89020 1.00000
Cl3 Cl 0.17840 0.89020 0.48374 1.00000
Cl4 Cl 0.82160 0.51626 0.10980 1.00000
Cl5 Cl 0.79750 0.68981 0.68981 1.00000
Cl6 Cl 0.20250 0.31019 0.31019 1.00000
Cl7 Cl 0.50840 0.42075 0.20951 1.00000
Cl8 Cl 0.49160 0.79049 0.57925 1.00000
Cl9 Cl 0.49160 0.57925 0.79049 1.00000
Cl10 Cl 0.50840 0.20951 0.42075 1.00000
Cl11 Cl 0.17859 0.68207 0.68207 1.00000
Cl12 Cl 0.81354 0.89705 0.10605 1.00000
Cl13 Cl 0.81354 0.10605 0.89705 1.00000
Cl14 Cl 0.18646 0.10295 0.89395 1.00000
Cl15 Cl 0.18646 0.89395 0.10295 1.00000
Cl16 Cl 0.50000 0.79043 0.20957 1.00000
Cl17 Cl 0.82141 0.31793 0.31793 1.00000
Cl18 Cl 0.82160 0.10980 0.51626 1.00000
