Nd2(OF)3
Alexandria ALEXAlex-ID: agm005490171 · Space group: P-6 (#174)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_68_spg174
NdOF NdO5 NdF3
2023-03-19 02:51:13.557731
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005490171).
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 agm005490171
data_agm005490171
_cell_length_a 5.93037
_cell_length_b 5.93037
_cell_length_c 4.11650
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 125.37812
_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 0.00000 0.00000 0.00000 1.00000
Nd2 Nd 0.33333 0.66667 0.50000 1.00000
O1 O 0.10763 0.45315 0.00000 1.00000
O2 O 0.34552 0.89237 0.00000 1.00000
O3 O 0.54685 0.65448 0.00000 1.00000
F1 F 0.26810 0.23541 0.50000 1.00000
F2 F 0.96731 0.73190 0.50000 1.00000
F3 F 0.76459 0.03269 0.50000 1.00000
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