Na2Nb3F9
Alexandria ALEXAlex-ID: agm005607741 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_29_spg12
Na2Nb3F9
2023-06-14 03:49:24.302082
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607741).
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 agm005607741
data_agm005607741
_cell_length_a 8.39504
_cell_length_b 8.12753
_cell_length_c 8.12753
_cell_angle_alpha 116.28923
_cell_angle_beta 104.62400
_cell_angle_gamma 104.62399
_cell_volume 436.61218
_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
Na1 Na 0.16126 0.50470 0.20697 1.00000
Na2 Na 0.83874 0.79303 0.49530 1.00000
Na3 Na 0.83874 0.49530 0.79303 1.00000
Na4 Na 0.16126 0.20697 0.50470 1.00000
Nb1 Nb 0.41050 0.17676 0.17676 1.00000
Nb2 Nb 0.58950 0.82324 0.82324 1.00000
Nb3 Nb 0.67753 0.03538 0.23609 1.00000
Nb4 Nb 0.32247 0.76391 0.96462 1.00000
Nb5 Nb 0.32247 0.96462 0.76391 1.00000
Nb6 Nb 0.67753 0.23609 0.03538 1.00000
F1 F 0.50000 0.21746 0.78254 1.00000
F2 F 0.12739 0.50827 0.91769 1.00000
F3 F 0.12739 0.91769 0.50827 1.00000
F4 F 0.87261 0.49173 0.08231 1.00000
F5 F 0.72170 0.66526 0.66526 1.00000
F6 F 0.27830 0.33474 0.33474 1.00000
F7 F 0.59890 0.44738 0.22881 1.00000
F8 F 0.40110 0.77119 0.55262 1.00000
F9 F 0.40110 0.55262 0.77119 1.00000
F10 F 0.59890 0.22881 0.44738 1.00000
F11 F 0.11134 0.70809 0.70809 1.00000
F12 F 0.78447 0.84651 0.06705 1.00000
F13 F 0.78447 0.06705 0.84651 1.00000
F14 F 0.21553 0.15349 0.93295 1.00000
F15 F 0.21553 0.93295 0.15349 1.00000
F16 F 0.50000 0.78254 0.21746 1.00000
F17 F 0.88866 0.29191 0.29191 1.00000
F18 F 0.87261 0.08231 0.49173 1.00000
