Zr(CuBr3)3
Alexandria ALEXAlex-ID: agm005999624 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_164_spg9
CuBr2 Cu3Br4 ZrBr4
2023-08-09 20:48:13.201991
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999624).
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 agm005999624
data_agm005999624
_cell_length_a 9.29520
_cell_length_b 10.51941
_cell_length_c 11.38889
_cell_angle_alpha 71.01936
_cell_angle_beta 65.91559
_cell_angle_gamma 63.78045
_cell_volume 897.65717
_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 0.01517 0.48931 0.01730 1.00000
Zr2 Zr 0.47822 0.98931 0.51730 1.00000
Cu1 Cu 0.80699 0.54865 0.67180 1.00000
Cu2 Cu 0.97256 0.04865 0.17180 1.00000
Cu3 Cu 0.98476 0.93059 0.85085 1.00000
Cu4 Cu 0.23379 0.43059 0.35085 1.00000
Cu5 Cu 0.68246 0.23236 0.65064 1.00000
Cu6 Cu 0.43455 0.73236 0.15064 1.00000
Br1 Br 0.36851 0.18720 0.31755 1.00000
Br2 Br 0.12674 0.68720 0.81755 1.00000
Br3 Br 0.31049 0.31546 0.93936 1.00000
Br4 Br 0.43468 0.81546 0.43936 1.00000
Br5 Br 0.17281 0.07286 0.68582 1.00000
Br6 Br 0.06851 0.57286 0.18582 1.00000
Br7 Br 0.71468 0.72555 0.08427 1.00000
Br8 Br 0.47551 0.22555 0.58427 1.00000
Br9 Br 0.80460 0.94416 0.38012 1.00000
Br10 Br 0.87113 0.44416 0.88012 1.00000
Br11 Br 0.58657 0.79217 0.70842 1.00000
Br12 Br 0.91284 0.29217 0.20842 1.00000
Br13 Br 0.46115 0.51365 0.28618 1.00000
Br14 Br 0.73902 0.01365 0.78618 1.00000
Br15 Br 0.72335 0.44795 0.56010 1.00000
Br16 Br 0.26860 0.94795 0.06010 1.00000
Br17 Br 0.84346 0.05759 0.02543 1.00000
Br18 Br 0.07352 0.55759 0.52543 1.00000
