GaCuClO2
Alexandria ALEXAlex-ID: agm005014414 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1968_spg11
CuO CuCl2 Ga2O3
2023-03-26 12:10:58.832718
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014414).
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 agm005014414
data_agm005014414
_cell_length_a 3.93208
_cell_length_b 6.72469
_cell_length_c 7.13351
_cell_angle_alpha 114.18057
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 172.07427
_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
Ga1 Ga 0.25000 0.85593 0.83448 1.00000
Ga2 Ga 0.75000 0.14407 0.16552 1.00000
Cu1 Cu 0.75000 0.02950 0.64196 1.00000
Cu2 Cu 0.25000 0.97050 0.35804 1.00000
Cl1 Cl 0.75000 0.49025 0.24887 1.00000
Cl2 Cl 0.25000 0.50975 0.75113 1.00000
O1 O 0.75000 0.95230 0.87113 1.00000
O2 O 0.25000 0.04770 0.12887 1.00000
O3 O 0.25000 0.98851 0.63719 1.00000
O4 O 0.75000 0.01149 0.36281 1.00000
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