Tl6I5Br2
Alexandria ALEXAlex-ID: agm005648623 · Space group: Pbam (#55)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C6_67_spg55
TlI I TlBr
2023-06-19 16:57:14.938110
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648623).
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 agm005648623
data_agm005648623
_cell_length_a 4.95166
_cell_length_b 13.67351
_cell_length_c 16.20434
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1097.13923
_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 1.00000 0.17498 0.37884 1.00000
Tl2 Tl 0.00000 0.82502 0.62116 1.00000
Tl3 Tl 1.00000 0.67498 0.12116 1.00000
Tl4 Tl 0.00000 0.32502 0.87884 1.00000
Tl5 Tl 0.50000 0.31878 0.13170 1.00000
Tl6 Tl 0.50000 0.68122 0.86830 1.00000
Tl7 Tl 0.50000 0.81878 0.36830 1.00000
Tl8 Tl 0.50000 0.18122 0.63170 1.00000
Tl9 Tl 0.00000 0.50982 0.38732 1.00000
Tl10 Tl 1.00000 0.49018 0.61268 1.00000
Tl11 Tl 0.00000 0.00982 0.11268 1.00000
Tl12 Tl 1.00000 0.99018 0.88732 1.00000
I1 I 0.50000 0.33579 0.46667 1.00000
I2 I 0.50000 0.66421 0.53333 1.00000
I3 I 0.50000 0.83579 0.03333 1.00000
I4 I 0.50000 0.16421 0.96667 1.00000
I5 I 0.50000 0.60837 0.26495 1.00000
I6 I 0.50000 0.39163 0.73505 1.00000
I7 I 0.50000 0.10837 0.23505 1.00000
I8 I 0.50000 0.89163 0.76495 1.00000
I9 I 0.50000 0.50000 0.00000 1.00000
I10 I 0.50000 0.00000 0.50000 1.00000
Br1 Br 1.00000 0.35861 0.23836 1.00000
Br2 Br 0.00000 0.64139 0.76164 1.00000
Br3 Br 1.00000 0.85861 0.26164 1.00000
Br4 Br 0.00000 0.14139 0.73836 1.00000
