Tl3BrCl5
Alexandria ALEXAlex-ID: agm005963742 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_230_spg12
TlCl2 TlBr2
2023-07-31 20:10:38.055776
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963742).
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 agm005963742
data_agm005963742
_cell_length_a 8.32532
_cell_length_b 8.32532
_cell_length_c 12.61305
_cell_angle_alpha 121.90364
_cell_angle_beta 121.90365
_cell_angle_gamma 71.14086
_cell_volume 628.87577
_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 0.50732 0.50732 0.83782 1.00000
Tl2 Tl 0.99097 0.99097 0.33066 1.00000
Tl3 Tl 0.00000 0.00000 0.00000 1.00000
Tl4 Tl 0.50000 0.50000 0.50000 1.00000
Tl5 Tl 0.49268 0.49268 0.16218 1.00000
Tl6 Tl 0.00903 0.00903 0.66934 1.00000
Br1 Br 0.81806 0.81806 0.70382 1.00000
Br2 Br 0.18194 0.18194 0.29618 1.00000
Cl1 Cl 0.25367 0.72946 0.32941 1.00000
Cl2 Cl 0.26297 0.73703 0.00000 1.00000
Cl3 Cl 0.82357 0.82357 0.04461 1.00000
Cl4 Cl 0.82489 0.82489 0.38073 1.00000
Cl5 Cl 0.17511 0.17511 0.61927 1.00000
Cl6 Cl 0.17643 0.17643 0.95539 1.00000
Cl7 Cl 0.72946 0.25367 0.32941 1.00000
Cl8 Cl 0.73703 0.26297 1.00000 1.00000
Cl9 Cl 0.74633 0.27054 0.67059 1.00000
Cl10 Cl 0.27054 0.74633 0.67059 1.00000
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