CuCl4
Alexandria ALEXAlex-ID: agm010157587 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_585_spg2
Cu2Cl13 CuCl2
2024-05-09 17:24:33.171735
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010157587).
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 agm010157587
data_agm010157587
_cell_length_a 7.97716
_cell_length_b 7.97716
_cell_length_c 8.14360
_cell_angle_alpha 116.78121
_cell_angle_beta 116.78121
_cell_angle_gamma 37.99663
_cell_volume 280.46947
_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
Cu1 Cu 0.63568 0.36432 0.75000 1.00000
Cu2 Cu 0.36432 0.63568 0.25000 1.00000
Cl1 Cl 0.26119 0.50325 0.75572 1.00000
Cl2 Cl 0.49675 0.73881 0.74428 1.00000
Cl3 Cl 0.73881 0.49675 0.24428 1.00000
Cl4 Cl 0.50325 0.26119 0.25572 1.00000
Cl5 Cl 0.00693 0.23194 0.74866 1.00000
Cl6 Cl 0.76806 0.99307 0.75134 1.00000
Cl7 Cl 0.99307 0.76806 0.25134 1.00000
Cl8 Cl 0.23194 0.00693 0.24866 1.00000
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