Zr2Cl3
Alexandria ALEXAlex-ID: agm005507423 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3_512_spg43
ZrCl2 ZrCl
2023-03-20 22:24:16.598826
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005507423).
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 agm005507423
data_agm005507423
_cell_length_a 7.56682
_cell_length_b 6.74046
_cell_length_c 6.39322
_cell_angle_alpha 70.30199
_cell_angle_beta 56.99931
_cell_angle_gamma 52.69871
_cell_volume 217.52305
_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
Zr1 Zr 0.34588 0.74817 0.39821 1.00000
Zr2 Zr 0.50774 0.39821 0.74817 1.00000
Zr3 Zr 0.50183 0.90412 0.74226 1.00000
Zr4 Zr 0.85179 0.74226 0.90412 1.00000
Cl1 Cl 0.77599 0.58273 0.37916 1.00000
Cl2 Cl 0.26213 0.37916 0.58273 1.00000
Cl3 Cl 0.66727 0.47401 0.98787 1.00000
Cl4 Cl 0.87084 0.98787 0.47401 1.00000
Cl5 Cl 0.10826 0.89174 0.89174 1.00000
Cl6 Cl 0.35826 0.14174 0.14174 1.00000
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