Ba2Cu2I
Alexandria ALEXAlex-ID: agm002014352 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_388_spg12
Ba2Cu2I
2021-09-16 16:37:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002014352).
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 agm002014352
data_agm002014352
_cell_length_a 10.80104
_cell_length_b 4.51832
_cell_length_c 4.51903
_cell_angle_alpha 60.01104
_cell_angle_beta 89.99664
_cell_angle_gamma 114.73174
_cell_volume 167.24861
_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 0.95142 0.09844 0.36420 1.00000
Ba1 Ba 0.22771 0.79991 0.51336 1.00000
Ba2 Ba 0.67515 0.39678 0.21499 1.00000
Cu1 Cu 0.45259 0.76663 0.02965 1.00000
Cu2 Cu 0.45016 0.43010 0.69771 1.00000
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