Li(ZrRh)3
Alexandria ALEXAlex-ID: agm005992518 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_294_spg65
ZrRh Li
2023-08-07 20:40:18.566013
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005992518).
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 agm005992518
data_agm005992518
_cell_length_a 6.52577
_cell_length_b 6.52577
_cell_length_c 6.10776
_cell_angle_alpha 90.00002
_cell_angle_beta 90.00002
_cell_angle_gamma 89.29348
_cell_volume 260.08349
_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 0.24061 0.24061 0.00002 1.00000
Li2 Li 0.75939 0.75939 0.99998 1.00000
Zr1 Zr 0.24395 0.24395 0.49999 1.00000
Zr2 Zr 0.26259 0.73741 0.50000 1.00000
Zr3 Zr 0.73741 0.26259 0.50000 1.00000
Zr4 Zr 0.26423 0.73577 0.00000 1.00000
Zr5 Zr 0.73577 0.26423 1.00000 1.00000
Zr6 Zr 0.75605 0.75605 0.50001 1.00000
Rh1 Rh 0.00000 0.00000 0.74935 1.00000
Rh2 Rh 0.50000 1.00000 0.24700 1.00000
Rh3 Rh 1.00000 0.50000 0.24700 1.00000
Rh4 Rh 0.50000 0.00000 0.75300 1.00000
Rh5 Rh 0.00000 0.50000 0.75300 1.00000
Rh6 Rh 1.00000 1.00000 0.25065 1.00000
Get direct link