CoCuI4
Alexandria ALEXAlex-ID: agm002014362 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_230_spg79
Cu3I4 Co CoI3
2021-09-16 16:19:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002014362).
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 agm002014362
data_agm002014362
_cell_length_a 3.94223
_cell_length_b 7.78598
_cell_length_c 7.15859
_cell_angle_alpha 74.62010
_cell_angle_beta 105.99905
_cell_angle_gamma 104.76980
_cell_volume 199.69434
_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
I1 I 0.24122 0.82668 0.62257 1.00000
I2 I 0.95883 0.24141 0.64061 1.00000
I3 I 0.37691 0.50616 0.20953 1.00000
I4 I 0.65367 0.08529 0.18800 1.00000
Co1 Co 0.30392 0.16208 0.41078 1.00000
Cu1 Cu 0.02485 0.58451 0.42458 1.00000
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