ZrBrCl2
Alexandria ALEXAlex-ID: agm005709094 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8563_spg35
ZrCl3 ZrBr3
2023-07-11 21:30:14.304137
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709094).
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
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# CIF generated by HEAS from Alexandria entry agm005709094
data_agm005709094
_cell_length_a 3.48375
_cell_length_b 5.36396
_cell_length_c 7.61839
_cell_angle_alpha 88.80747
_cell_angle_beta 76.85594
_cell_angle_gamma 89.99958
_cell_volume 138.60103
_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 0.99996 0.00000 0.99999 1.00000
Br1 Br 0.00003 0.50000 1.00000 1.00000
Cl1 Cl 0.37384 0.99263 0.25371 1.00000
Cl2 Cl 0.62617 0.00738 0.74628 1.00000
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