Nd(FeO2)3
Alexandria ALEXAlex-ID: agm005288017 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_57_spg146
NdFeO3 Fe2O3
2023-04-21 09:08:13.279354
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288017).
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 agm005288017
data_agm005288017
_cell_length_a 5.61092
_cell_length_b 5.61092
_cell_length_c 5.61092
_cell_angle_alpha 56.77334
_cell_angle_beta 56.77334
_cell_angle_gamma 56.77334
_cell_volume 115.60383
_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
Nd1 Nd 0.88113 0.88113 0.88113 1.00000
Fe1 Fe 0.34320 0.34320 0.34320 1.00000
Fe2 Fe 0.13904 0.13904 0.13904 1.00000
Fe3 Fe 0.65614 0.65614 0.65614 1.00000
O1 O 0.75433 0.41782 0.05567 1.00000
O2 O 0.41782 0.05567 0.75433 1.00000
O3 O 0.05567 0.75433 0.41782 1.00000
O4 O 0.48720 0.94279 0.32269 1.00000
O5 O 0.94279 0.32269 0.48720 1.00000
O6 O 0.32269 0.48720 0.94279 1.00000
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