Cs2LiZrBr6
Alexandria ALEXAlex-ID: agm004936775 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_394_spg166
CsLiBr2 Cs2ZrBr6 LiBr ZrBr
2023-01-12 23:15:02.015660
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004936775).
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 agm004936775
data_agm004936775
_cell_length_a 7.86788
_cell_length_b 7.86788
_cell_length_c 13.68738
_cell_angle_alpha 73.29682
_cell_angle_beta 73.29682
_cell_angle_gamma 60.00000
_cell_volume 692.19260
_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
Cs1 Cs 0.87542 0.87542 0.37374 1.00000
Cs2 Cs 0.12458 0.12458 0.62626 1.00000
Cs3 Cs 0.70734 0.70734 0.87797 1.00000
Cs4 Cs 0.29266 0.29266 0.12203 1.00000
Li1 Li 0.58406 0.58406 0.24783 1.00000
Li2 Li 0.41594 0.41594 0.75217 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.50000 0.50000 0.50000 1.00000
Br1 Br 0.86363 0.38022 0.37593 1.00000
Br2 Br 0.38022 0.86363 0.37593 1.00000
Br3 Br 0.38022 0.38022 0.37593 1.00000
Br4 Br 0.13637 0.61978 0.62407 1.00000
Br5 Br 0.61978 0.13637 0.62407 1.00000
Br6 Br 0.61978 0.61978 0.62407 1.00000
Br7 Br 0.71321 0.20408 0.87863 1.00000
Br8 Br 0.20408 0.71321 0.87863 1.00000
Br9 Br 0.20408 0.20408 0.87863 1.00000
Br10 Br 0.28679 0.79592 0.12137 1.00000
Br11 Br 0.79592 0.28679 0.12137 1.00000
Br12 Br 0.79592 0.79592 0.12137 1.00000
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