NaNd6IrCl12
Alexandria ALEXAlex-ID: agm022302575 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6D12_1_spg148
NaNd6IrCl12
2025-01-05 19:08:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022302575).
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 agm022302575
data_agm022302575
_cell_length_a 9.26096
_cell_length_b 9.26234
_cell_length_c 9.25897
_cell_angle_alpha 107.28466
_cell_angle_beta 107.32204
_cell_angle_gamma 107.37287
_cell_volume 655.45075
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Nd1 Nd 0.37551 0.17247 0.47376 1.00000
Nd2 Nd 0.82750 0.52628 0.62450 1.00000
Nd3 Nd 0.47386 0.37582 0.17268 1.00000
Nd4 Nd 0.17250 0.47372 0.37550 1.00000
Nd5 Nd 0.62449 0.82753 0.52624 1.00000
Nd6 Nd 0.52614 0.62418 0.82732 1.00000
Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Cl1 Cl 0.33728 0.04675 0.13824 1.00000
Cl2 Cl 0.86193 0.66297 0.95348 1.00000
Cl3 Cl 0.18372 0.57570 0.70465 1.00000
Cl4 Cl 0.95357 0.86205 0.66319 1.00000
Cl5 Cl 0.13807 0.33703 0.04652 1.00000
Cl6 Cl 0.57567 0.70477 0.18360 1.00000
Cl7 Cl 0.66272 0.95325 0.86176 1.00000
Cl8 Cl 0.81628 0.42430 0.29535 1.00000
Cl9 Cl 0.04643 0.13795 0.33681 1.00000
Cl10 Cl 0.29534 0.81621 0.42407 1.00000
Cl11 Cl 0.42433 0.29523 0.81640 1.00000
Cl12 Cl 0.70466 0.18379 0.57593 1.00000
