LiTiInF6
Alexandria ALEXAlex-ID: agm064463543 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_882_spg9
LiTiInF6
2025-01-02 16:34:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064463543).
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 agm064463543
data_agm064463543
_cell_length_a 5.95155
_cell_length_b 5.95155
_cell_length_c 8.81480
_cell_angle_alpha 85.12469
_cell_angle_beta 94.87531
_cell_angle_gamma 90.78543
_cell_volume 309.96697
_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
Li1 Li 0.19071 0.75812 0.00016 1.00000
Li2 Li 0.24188 0.80929 0.50016 1.00000
Ti1 Ti 0.72203 0.78476 0.25067 1.00000
Ti2 Ti 0.21524 0.27797 0.75067 1.00000
In1 In 0.36134 0.27760 0.23401 1.00000
In2 In 0.72240 0.63866 0.73401 1.00000
F1 F 0.70967 0.08431 0.16852 1.00000
F2 F 0.48742 0.70808 0.09753 1.00000
F3 F 0.91569 0.29033 0.66852 1.00000
F4 F 0.51093 0.31097 0.84080 1.00000
F5 F 0.48091 0.86780 0.37160 1.00000
F6 F 0.68903 0.48907 0.34080 1.00000
F7 F 0.13220 0.51909 0.87160 1.00000
F8 F 0.94404 0.84381 0.40770 1.00000
F9 F 0.29192 0.51258 0.59753 1.00000
F10 F 0.94693 0.71056 0.12763 1.00000
F11 F 0.28944 0.05307 0.62763 1.00000
F12 F 0.15619 0.05596 0.90770 1.00000
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