TiOF
Alexandria ALEXAlex-ID: agm005260048 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_79_spg14
Ti2O3 TiF3
2023-05-06 00:47:17.970039
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005260048).
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 agm005260048
data_agm005260048
_cell_length_a 4.76869
_cell_length_b 5.16600
_cell_length_c 5.70800
_cell_angle_alpha 88.07985
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 140.53789
_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 0.48364 0.21479 0.35886 1.00000
Ti2 Ti 0.01636 0.21479 0.85886 1.00000
Ti3 Ti 0.98364 0.78521 0.14114 1.00000
Ti4 Ti 0.51636 0.78521 0.64114 1.00000
O1 O 0.23398 0.08954 0.13023 1.00000
O2 O 0.26602 0.08954 0.63023 1.00000
O3 O 0.73398 0.91046 0.36977 1.00000
O4 O 0.76602 0.91046 0.86977 1.00000
F1 F 0.77048 0.41632 0.12384 1.00000
F2 F 0.72952 0.41632 0.62384 1.00000
F3 F 0.27048 0.58368 0.37616 1.00000
F4 F 0.22952 0.58368 0.87616 1.00000
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