PmEr(FeO3)2
Alexandria ALEXAlex-ID: agm004954530 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
ErFeO3 PmFeO3
2022-07-29 21:46:57.164249
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004954530).
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 agm004954530
data_agm004954530
_cell_length_a 5.51299
_cell_length_b 5.51308
_cell_length_c 5.56857
_cell_angle_alpha 60.32849
_cell_angle_beta 60.32760
_cell_angle_gamma 59.99852
_cell_volume 120.26551
_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
Pm1 Pm 0.78470 0.78475 0.64582 1.00000
Er1 Er 0.29611 0.29610 0.11168 1.00000
Fe1 Fe 0.52024 0.52024 0.43928 1.00000
Fe2 Fe 0.01741 0.01741 0.94777 1.00000
O1 O 0.65925 0.24782 0.22475 1.00000
O2 O 0.24793 0.86816 0.22464 1.00000
O3 O 0.86818 0.65925 0.22470 1.00000
O4 O 0.35084 0.73977 0.73217 1.00000
O5 O 0.73976 0.17722 0.73218 1.00000
O6 O 0.17718 0.35087 0.73220 1.00000
Get direct link