Ti4(OF3)3
Alexandria ALEXAlex-ID: agm008336989 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C9_45_spg1
Ti4(OF3)3
2024-04-09 18:43:01.046708
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008336989).
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 agm008336989
data_agm008336989
_cell_length_a 5.09917
_cell_length_b 5.12055
_cell_length_c 9.26552
_cell_angle_alpha 85.29212
_cell_angle_beta 85.26810
_cell_angle_gamma 62.98669
_cell_volume 214.52780
_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
Ti1 Ti 0.86530 0.87953 0.25563 1.00000
Ti2 Ti 0.91930 0.44171 0.00928 1.00000
Ti3 Ti 0.22547 0.16150 0.49288 1.00000
Ti4 Ti 0.63120 0.14723 0.74052 1.00000
O1 O 0.55159 0.09823 0.36317 1.00000
O2 O 0.91692 0.14697 0.62609 1.00000
O3 O 0.90308 0.15852 0.12402 1.00000
F1 F 0.63329 0.76032 0.13137 1.00000
F2 F 0.30887 0.42153 0.61602 1.00000
F3 F 0.16639 0.54294 0.11643 1.00000
F4 F 0.16171 0.89199 0.37542 1.00000
F5 F 0.95450 0.50469 0.38809 1.00000
F6 F 0.25001 0.22025 0.88636 1.00000
F7 F 0.51841 0.89058 0.63658 1.00000
F8 F 0.84693 0.81421 0.86459 1.00000
F9 F 0.64703 0.41979 0.87356 1.00000
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