Li2Tl3InBr6
Alexandria ALEXAlex-ID: agm004597337 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_166_spg12
TlBr LiBr InBr
2022-06-27 17:37:17.701615
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004597337).
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 agm004597337
data_agm004597337
_cell_length_a 4.52443
_cell_length_b 9.36908
_cell_length_c 10.00591
_cell_angle_alpha 106.33304
_cell_angle_beta 103.06685
_cell_angle_gamma 90.00000
_cell_volume 395.57311
_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 0.82523 0.60236 0.65046 1.00000
Li2 Li 0.17477 0.39764 0.34954 1.00000
Tl1 Tl 0.50000 0.50000 0.00000 1.00000
Tl2 Tl 0.83794 0.16696 0.67587 1.00000
Tl3 Tl 0.16206 0.83304 0.32413 1.00000
In1 In 0.50000 0.00000 0.00000 1.00000
Br1 Br 0.32796 0.91543 0.65592 1.00000
Br2 Br 0.68399 0.56119 0.36798 1.00000
Br3 Br 0.67204 0.08457 0.34408 1.00000
Br4 Br 0.03442 0.27190 0.06883 1.00000
Br5 Br 0.96558 0.72810 0.93117 1.00000
Br6 Br 0.31601 0.43881 0.63202 1.00000
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