Tl2In2I7
Alexandria ALEXAlex-ID: agm005569725 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_570_spg14
TlInI4 InI TlI
2023-06-08 18:41:59.780660
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005569725).
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 agm005569725
data_agm005569725
_cell_length_a 17.58853
_cell_length_b 7.45348
_cell_length_c 9.13798
_cell_angle_alpha 81.01611
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1183.25303
_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
Tl1 Tl 0.15191 0.36390 0.92288 1.00000
Tl2 Tl 0.65191 0.63610 0.57712 1.00000
Tl3 Tl 0.84809 0.63610 0.07712 1.00000
Tl4 Tl 0.34809 0.36390 0.42288 1.00000
In1 In 0.88394 0.17093 0.66015 1.00000
In2 In 0.11606 0.82907 0.33985 1.00000
In3 In 0.61606 0.17093 0.16015 1.00000
In4 In 0.38394 0.82907 0.83985 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.00000 0.00000 0.50000 1.00000
I3 I 0.05306 0.70245 0.08817 1.00000
I4 I 0.55306 0.29755 0.41183 1.00000
I5 I 0.94694 0.29755 0.91183 1.00000
I6 I 0.44694 0.70245 0.58817 1.00000
I7 I 0.73208 0.92314 0.27546 1.00000
I8 I 0.76792 0.92314 0.77546 1.00000
I9 I 0.23208 0.07686 0.22454 1.00000
I10 I 0.26792 0.07686 0.72454 1.00000
I11 I 0.67436 0.47715 0.96898 1.00000
I12 I 0.82564 0.47715 0.46898 1.00000
I13 I 0.17436 0.52285 0.53102 1.00000
I14 I 0.32564 0.52285 0.03102 1.00000
