LaY3(FeO3)4
Alexandria ALEXAlex-ID: agm011685296 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_7_spg6
La3Y2(FeO4)3 YFeO3 Fe2O3
2024-04-08 01:38:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011685296).
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 agm011685296
data_agm011685296
_cell_length_a 7.78964
_cell_length_b 5.40880
_cell_length_c 5.66571
_cell_angle_alpha 89.86257
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 238.71031
_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
La1 La 0.50000 0.51238 0.44688 1.00000
Y1 Y 0.50000 0.98076 0.93619 1.00000
Y2 Y 0.00000 0.48117 0.56939 1.00000
Y3 Y 0.00000 0.01701 0.06357 1.00000
Fe1 Fe 0.24576 0.99839 0.50014 1.00000
Fe2 Fe 0.75322 0.50163 0.00228 1.00000
Fe3 Fe 0.75424 0.99839 0.50014 1.00000
Fe4 Fe 0.24678 0.50163 0.00228 1.00000
O1 O 0.18806 0.20015 0.79978 1.00000
O2 O 0.81096 0.30539 0.30389 1.00000
O3 O 0.69593 0.81162 0.19093 1.00000
O4 O 0.29875 0.70196 0.70491 1.00000
O5 O 0.30407 0.81162 0.19093 1.00000
O6 O 0.70125 0.70196 0.70491 1.00000
O7 O 0.81194 0.20015 0.79978 1.00000
O8 O 0.18904 0.30539 0.30389 1.00000
O9 O 0.50000 0.38634 0.02535 1.00000
O10 O 0.50000 0.08632 0.54072 1.00000
O11 O 0.00000 0.61507 0.95998 1.00000
O12 O 0.00000 0.88265 0.45405 1.00000
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