LiZr2Cl
Alexandria ALEXAlex-ID: agm002846972 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_234_spg122
Zr LiCl
2016-12-12 01:22:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002846972).
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 agm002846972
data_agm002846972
_cell_length_a 3.99280
_cell_length_b 3.99280
_cell_length_c 11.27518
_cell_angle_alpha 79.80135
_cell_angle_beta 79.80135
_cell_angle_gamma 90.00000
_cell_volume 174.02760
_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 0.50000 0.50000 0.00000 1.00000
Li2 Li 0.25000 0.75000 0.50000 1.00000
Zr1 Zr 0.63257 0.12500 0.25000 1.00000
Zr2 Zr 0.11743 0.62500 0.25000 1.00000
Zr3 Zr 0.37500 0.36743 0.75000 1.00000
Zr4 Zr 0.87500 0.88257 0.75000 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
Cl2 Cl 0.75000 0.25000 0.50000 1.00000
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