TiF
Alexandria ALEXAlex-ID: agm004444707 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_2639_spg59
TiF
2022-05-30 05:20:46.986005
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004444707).
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 agm004444707
data_agm004444707
_cell_length_a 2.86753
_cell_length_b 6.74370
_cell_length_c 9.25507
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 178.97257
_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 0.00000 0.68237 0.84473 1.00000
Ti2 Ti 0.50000 0.31763 0.65527 1.00000
Ti3 Ti 0.50000 0.31763 0.34473 1.00000
Ti4 Ti 0.00000 0.68237 0.15527 1.00000
Ti5 Ti 0.00000 0.02760 0.50000 1.00000
Ti6 Ti 0.50000 0.97240 0.00000 1.00000
F1 F 0.00000 0.83965 0.66750 1.00000
F2 F 0.50000 0.16035 0.83250 1.00000
F3 F 0.50000 0.16035 0.16750 1.00000
F4 F 0.00000 0.83965 0.33250 1.00000
F5 F 0.00000 0.47850 0.00000 1.00000
F6 F 0.50000 0.52150 0.50000 1.00000
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