Li3TaIF6
Alexandria ALEXAlex-ID: agm071243079 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6_162_spg212
LiTaF6 Ta3I7 LiI LiF
2024-08-18 04:14:01.383172
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071243079).
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 agm071243079
data_agm071243079
_cell_length_a 12.09465
_cell_length_b 12.09465
_cell_length_c 12.09465
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1769.21165
_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 0.12500 0.72408 0.52592 1.00000
Li2 Li 0.37500 0.27592 0.02592 1.00000
Li3 Li 0.87500 0.22408 0.97408 1.00000
Li4 Li 0.62500 0.77592 0.47408 1.00000
Li5 Li 0.52592 0.12500 0.72408 1.00000
Li6 Li 0.02592 0.37500 0.27592 1.00000
Li7 Li 0.97408 0.87500 0.22408 1.00000
Li8 Li 0.47408 0.62500 0.77592 1.00000
Li9 Li 0.72408 0.52592 0.12500 1.00000
Li10 Li 0.27592 0.02592 0.37500 1.00000
Li11 Li 0.22408 0.97408 0.87500 1.00000
Li12 Li 0.77592 0.47408 0.62500 1.00000
Ta1 Ta 0.12500 0.12500 0.12500 1.00000
Ta2 Ta 0.37500 0.87500 0.62500 1.00000
Ta3 Ta 0.87500 0.62500 0.37500 1.00000
Ta4 Ta 0.62500 0.37500 0.87500 1.00000
I1 I 0.62500 0.62500 0.62500 1.00000
I2 I 0.87500 0.37500 0.12500 1.00000
I3 I 0.37500 0.12500 0.87500 1.00000
I4 I 0.12500 0.87500 0.37500 1.00000
F1 F 0.24381 0.08085 0.23344 1.00000
F2 F 0.25619 0.91915 0.73344 1.00000
F3 F 0.75619 0.58085 0.26656 1.00000
F4 F 0.74381 0.41915 0.76656 1.00000
F5 F 0.23344 0.24381 0.08085 1.00000
F6 F 0.73344 0.25619 0.91915 1.00000
F7 F 0.26656 0.75619 0.58085 1.00000
F8 F 0.76656 0.74381 0.41915 1.00000
F9 F 0.08085 0.23344 0.24381 1.00000
F10 F 0.91915 0.73344 0.25619 1.00000
F11 F 0.58085 0.26656 0.75619 1.00000
F12 F 0.41915 0.76656 0.74381 1.00000
F13 F 0.33085 0.99381 0.51656 1.00000
F14 F 0.16915 0.00619 0.01656 1.00000
F15 F 0.83085 0.50619 0.48344 1.00000
F16 F 0.66915 0.49381 0.98344 1.00000
F17 F 0.49381 0.98344 0.66915 1.00000
F18 F 0.50619 0.48344 0.83085 1.00000
F19 F 0.00619 0.01656 0.16915 1.00000
F20 F 0.99381 0.51656 0.33085 1.00000
F21 F 0.48344 0.83085 0.50619 1.00000
F22 F 0.98344 0.66915 0.49381 1.00000
F23 F 0.51656 0.33085 0.99381 1.00000
F24 F 0.01656 0.16915 0.00619 1.00000
