Y2FeO5
Alexandria ALEXAlex-ID: agm006013102 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_71_spg62
YFeO3 YO2
2023-09-02 23:26:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006013102).
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 agm006013102
data_agm006013102
_cell_length_a 3.71420
_cell_length_b 10.43172
_cell_length_c 11.30945
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00001
_cell_volume 438.19012
_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 0.25000 0.63583 0.05771 1.00000
Y2 Y 0.75000 0.36417 0.94229 1.00000
Y3 Y 0.75000 0.86417 0.55771 1.00000
Y4 Y 0.25000 0.13583 0.44229 1.00000
Y5 Y 0.25000 0.10148 0.77941 1.00000
Y6 Y 0.75000 0.89852 0.22059 1.00000
Y7 Y 0.75000 0.39852 0.27941 1.00000
Y8 Y 0.25000 0.60148 0.72059 1.00000
Fe1 Fe 0.75000 0.81448 0.87764 1.00000
Fe2 Fe 0.25000 0.18552 0.12236 1.00000
Fe3 Fe 0.25000 0.68552 0.37764 1.00000
Fe4 Fe 0.75000 0.31448 0.62236 1.00000
O1 O 0.25000 0.75393 0.88125 1.00000
O2 O 0.75000 0.24607 0.11875 1.00000
O3 O 0.75000 0.74607 0.38125 1.00000
O4 O 0.25000 0.25393 0.61875 1.00000
O5 O 0.25000 0.51462 0.33413 1.00000
O6 O 0.75000 0.48538 0.66587 1.00000
O7 O 0.75000 0.98538 0.83413 1.00000
O8 O 0.25000 0.01462 0.16587 1.00000
O9 O 0.25000 0.71910 0.54081 1.00000
O10 O 0.75000 0.28090 0.45919 1.00000
O11 O 0.75000 0.78090 0.04081 1.00000
O12 O 0.25000 0.21910 0.95919 1.00000
O13 O 0.75000 0.73769 0.72618 1.00000
O14 O 0.25000 0.26231 0.27382 1.00000
O15 O 0.25000 0.76231 0.22618 1.00000
O16 O 0.75000 0.23769 0.77382 1.00000
O17 O 0.25000 0.98851 0.60242 1.00000
O18 O 0.75000 0.01149 0.39758 1.00000
O19 O 0.75000 0.51149 0.10242 1.00000
O20 O 0.25000 0.48851 0.89758 1.00000
