NbOF3
Alexandria ALEXAlex-ID: agm005267803 · Space group: P2_12_12_1 (#19)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_24_spg76
NbOF3
2023-05-08 14:45:39.174729
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267803).
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 agm005267803
data_agm005267803
_cell_length_a 5.19695
_cell_length_b 5.83244
_cell_length_c 9.57418
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 290.20207
_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
Nb1 Nb 0.13721 0.90841 0.35763 1.00000
Nb2 Nb 0.36279 0.09159 0.85763 1.00000
Nb3 Nb 0.86279 0.40841 0.14237 1.00000
Nb4 Nb 0.63721 0.59159 0.64237 1.00000
O1 O 0.51912 0.88828 0.74095 1.00000
O2 O 0.98088 0.11172 0.24095 1.00000
O3 O 0.48088 0.38828 0.75905 1.00000
O4 O 0.01912 0.61172 0.25905 1.00000
F1 F 0.84628 0.83300 0.49076 1.00000
F2 F 0.23837 0.87791 0.99062 1.00000
F3 F 0.04256 0.12406 0.76640 1.00000
F4 F 0.45744 0.87594 0.26640 1.00000
F5 F 0.26163 0.12209 0.49062 1.00000
F6 F 0.65372 0.16700 0.99076 1.00000
F7 F 0.15372 0.33300 0.00924 1.00000
F8 F 0.76163 0.37791 0.50938 1.00000
F9 F 0.95744 0.62406 0.73360 1.00000
F10 F 0.54256 0.37594 0.23360 1.00000
F11 F 0.73837 0.62209 0.00938 1.00000
F12 F 0.34628 0.66700 0.50924 1.00000
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