Y2FeCuO6
Alexandria ALEXAlex-ID: agm004967390 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_406_spg14
YCuO3 YFeO3
2022-07-29 22:46:58.786934
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004967390).
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 agm004967390
data_agm004967390
_cell_length_a 5.30018
_cell_length_b 5.63972
_cell_length_c 7.61931
_cell_angle_alpha 90.00000
_cell_angle_beta 89.52183
_cell_angle_gamma 90.00000
_cell_volume 227.74484
_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
Y1 Y 0.01997 0.92769 0.25055 1.00000
Y2 Y 0.51997 0.57231 0.75055 1.00000
Y3 Y 0.98003 0.07231 0.74945 1.00000
Y4 Y 0.48003 0.42769 0.24945 1.00000
Fe1 Fe 0.50000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.50000 0.00000 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.50000 0.50000 1.00000
O1 O 0.30455 0.69381 0.05494 1.00000
O2 O 0.80455 0.80619 0.55494 1.00000
O3 O 0.69545 0.30619 0.94506 1.00000
O4 O 0.19545 0.19381 0.44506 1.00000
O5 O 0.30825 0.69888 0.44302 1.00000
O6 O 0.80825 0.80112 0.94302 1.00000
O7 O 0.69175 0.30112 0.55698 1.00000
O8 O 0.19175 0.19888 0.05698 1.00000
O9 O 0.89034 0.53746 0.24919 1.00000
O10 O 0.39034 0.96254 0.74919 1.00000
O11 O 0.10966 0.46254 0.75081 1.00000
O12 O 0.60966 0.03746 0.25081 1.00000
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