Ti2Tl5F12
Alexandria ALEXAlex-ID: agm003368352 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_83_spg12
TiTl2F6 Tl
2022-02-06 21:25:07.954488
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003368352).
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 agm003368352
data_agm003368352
_cell_length_a 6.23046
_cell_length_b 7.84882
_cell_length_c 8.89900
_cell_angle_alpha 86.49517
_cell_angle_beta 90.00000
_cell_angle_gamma 113.38481
_cell_volume 398.54445
_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 0.74265 0.00000 0.00000 1.00000
Ti2 Ti 0.25735 0.00000 0.00000 1.00000
Tl1 Tl 0.28664 0.57328 0.77849 1.00000
Tl2 Tl 0.29829 0.59658 0.36056 1.00000
Tl3 Tl 0.00000 0.00000 0.50000 1.00000
Tl4 Tl 0.70171 0.40342 0.63944 1.00000
Tl5 Tl 0.71336 0.42672 0.22151 1.00000
F1 F 0.00094 0.00189 0.13980 1.00000
F2 F 0.13033 0.74494 0.01992 1.00000
F3 F 0.61461 0.74494 0.01992 1.00000
F4 F 0.09715 0.69155 0.56843 1.00000
F5 F 0.59440 0.69155 0.56843 1.00000
F6 F 0.49529 0.99058 0.84812 1.00000
F7 F 0.50471 0.00942 0.15188 1.00000
F8 F 0.90285 0.30845 0.43157 1.00000
F9 F 0.40560 0.30845 0.43157 1.00000
F10 F 0.86967 0.25506 0.98008 1.00000
F11 F 0.38539 0.25506 0.98008 1.00000
F12 F 0.99906 0.99811 0.86020 1.00000
Get direct link