TiIn2F6
Alexandria ALEXAlex-ID: agm071500908 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6580_spg1
TiIn2F6
2025-04-02 10:58:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071500908).
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 agm071500908
data_agm071500908
_cell_length_a 5.28661
_cell_length_b 10.42243
_cell_length_c 13.64122
_cell_angle_alpha 101.63011
_cell_angle_beta 98.57863
_cell_angle_gamma 100.92955
_cell_volume 708.98296
_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 0.53808 0.31615 0.57955 1.00000
Ti2 Ti 0.81177 0.20660 0.08125 1.00000
Ti3 Ti 0.67956 0.70966 0.92974 1.00000
Ti4 Ti 0.98798 0.76998 0.40465 1.00000
In1 In 0.91947 0.39489 0.86042 1.00000
In2 In 0.79365 0.14056 0.36666 1.00000
In3 In 0.15026 0.63910 0.67583 1.00000
In4 In 0.28694 0.91205 0.15334 1.00000
In5 In 0.20689 0.00401 0.87385 1.00000
In6 In 0.26924 0.46983 0.36564 1.00000
In7 In 0.57944 0.51390 0.13784 1.00000
In8 In 0.58160 0.95031 0.61264 1.00000
F1 F 0.88015 0.40956 0.65678 1.00000
F2 F 0.48394 0.06674 0.04720 1.00000
F3 F 0.81546 0.63310 0.81674 1.00000
F4 F 0.86721 0.88248 0.32913 1.00000
F5 F 0.44977 0.27356 0.69705 1.00000
F6 F 0.06325 0.66190 0.28872 1.00000
F7 F 0.97389 0.10226 0.15514 1.00000
F8 F 0.54541 0.82620 0.86010 1.00000
F9 F 0.67018 0.15219 0.54898 1.00000
F10 F 0.01055 0.84504 0.97669 1.00000
F11 F 0.65329 0.65295 0.38226 1.00000
F12 F 0.70474 0.29336 0.19846 1.00000
F13 F 0.61590 0.30610 0.00562 1.00000
F14 F 0.66029 0.35280 0.45939 1.00000
F15 F 0.83704 0.59192 0.00001 1.00000
F16 F 0.92011 0.86723 0.52974 1.00000
F17 F 0.10714 0.34748 0.10695 1.00000
F18 F 0.13221 0.65178 0.48132 1.00000
F19 F 0.21531 0.21923 0.49514 1.00000
F20 F 0.56722 0.77425 0.05128 1.00000
F21 F 0.89983 0.12648 0.95698 1.00000
F22 F 0.36844 0.57572 0.88045 1.00000
F23 F 0.33174 0.88327 0.43976 1.00000
F24 F 0.42205 0.47735 0.59469 1.00000
