Nd4O3F7
Alexandria ALEXAlex-ID: agm005257159 · Space group: P2 (#3)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C7_16_spg3
NdOF NdO5 NdF3
2023-05-06 18:24:57.854272
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257159).
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 agm005257159
data_agm005257159
_cell_length_a 5.92618
_cell_length_b 5.28489
_cell_length_c 5.99361
_cell_angle_alpha 89.10074
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 187.69192
_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 0.72424 0.27076 0.74880 1.00000
Nd2 Nd 0.20478 0.75325 0.74674 1.00000
Nd3 Nd 0.20478 0.24675 0.25326 1.00000
Nd4 Nd 0.72424 0.72924 0.25120 1.00000
O1 O 0.95666 0.50000 0.00000 1.00000
O2 O 0.97381 0.00000 0.00000 1.00000
O3 O 0.99188 0.50000 0.50000 1.00000
F1 F 0.44133 0.50000 0.00000 1.00000
F2 F 0.60171 0.70049 0.64872 1.00000
F3 F 0.49868 0.00000 0.00000 1.00000
F4 F 0.60171 0.29951 0.35128 1.00000
F5 F 0.32179 0.80873 0.34747 1.00000
F6 F 0.32179 0.19127 0.65253 1.00000
F7 F 0.93462 0.00000 0.50000 1.00000
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