CaCr2Cu3(IrO6)2
Alexandria ALEXAlex-ID: agm010778736 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_13_spg12
Cr(IrO3)2 CaCr2O4 Ca(CuO2)2 CuO
2025-03-05 08:02:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010778736).
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 agm010778736
data_agm010778736
_cell_length_a 6.49126
_cell_length_b 6.49126
_cell_length_c 7.46418
_cell_angle_alpha 54.39430
_cell_angle_beta 125.60570
_cell_angle_gamma 110.15341
_cell_volume 207.89872
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.50000 0.00000 0.00000 1.00000
Cr2 Cr 0.00000 0.50000 0.00000 1.00000
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
Cu3 Cu 0.50000 0.50000 0.50000 1.00000
Ir1 Ir 0.50000 0.00000 0.50000 1.00000
Ir2 Ir 0.00000 0.50000 0.50000 1.00000
O1 O 0.68950 0.69122 0.82791 1.00000
O2 O 0.69122 0.68950 0.17209 1.00000
O3 O 0.30878 0.31050 0.82791 1.00000
O4 O 0.31050 0.30878 0.17209 1.00000
O5 O 0.17192 0.82808 0.86183 1.00000
O6 O 0.83377 0.16623 0.53009 1.00000
O7 O 0.16623 0.83377 0.46991 1.00000
O8 O 0.82808 0.17192 0.13817 1.00000
O9 O 0.13753 0.51770 0.31213 1.00000
O10 O 0.48230 0.86247 0.31213 1.00000
O11 O 0.51770 0.13753 0.68787 1.00000
O12 O 0.86247 0.48230 0.68787 1.00000
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