Li2Cu3IrO6
Alexandria ALEXAlex-ID: agm024154397 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
CuO Li2IrO3
2024-10-14 05:58:04.586626
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024154397).
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 agm024154397
data_agm024154397
_cell_length_a 5.18384
_cell_length_b 5.18384
_cell_length_c 6.04412
_cell_angle_alpha 81.39855
_cell_angle_beta 81.39855
_cell_angle_gamma 119.58682
_cell_volume 134.85605
_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
Li1 Li 0.33388 0.66612 0.50000 1.00000
Li2 Li 0.66612 0.33388 0.50000 1.00000
Cu1 Cu 0.16006 0.83994 0.00000 1.00000
Cu2 Cu 0.83994 0.16006 0.00000 1.00000
Cu3 Cu 0.50000 0.50000 0.00000 1.00000
Ir1 Ir 0.00000 0.00000 0.50000 1.00000
O1 O 0.24433 0.93415 0.68814 1.00000
O2 O 0.37394 0.37394 0.31158 1.00000
O3 O 0.75567 0.06585 0.31186 1.00000
O4 O 0.93415 0.24433 0.68814 1.00000
O5 O 0.62606 0.62606 0.68842 1.00000
O6 O 0.06585 0.75567 0.31186 1.00000
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