FeRuO3
Alexandria ALEXAlex-ID: agm002302787 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_20_spg148
Fe2O3 RuO2 Ru
2019-01-09 05:29:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002302787).
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
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# CIF generated by HEAS from Alexandria entry agm002302787
data_agm002302787
_cell_length_a 5.05202
_cell_length_b 5.14081
_cell_length_c 5.58565
_cell_angle_alpha 63.38963
_cell_angle_beta 63.55816
_cell_angle_gamma 60.94946
_cell_volume 108.46146
_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
Ru1 Ru 0.66092 0.65210 0.02498 1.00000
Ru2 Ru 0.33908 0.34790 0.97502 1.00000
Fe1 Fe 0.85407 0.85217 0.43784 1.00000
Fe2 Fe 0.14593 0.14783 0.56216 1.00000
O1 O 0.24868 0.55646 0.25971 1.00000
O2 O 0.93969 0.24553 0.25487 1.00000
O3 O 0.55793 0.94251 0.24683 1.00000
O4 O 0.44207 0.05749 0.75317 1.00000
O5 O 0.06031 0.75447 0.74513 1.00000
O6 O 0.75132 0.44354 0.74029 1.00000
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