Tl2H6Br
Alexandria ALEXAlex-ID: agm005753845 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2650_spg12
TlH4Br TlH3 Tl
2023-07-12 19:46:41.172676
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753845).
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
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# CIF generated by HEAS from Alexandria entry agm005753845
data_agm005753845
_cell_length_a 4.54356
_cell_length_b 25.87839
_cell_length_c 7.06582
_cell_angle_alpha 167.78584
_cell_angle_beta 89.76335
_cell_angle_gamma 95.13693
_cell_volume 160.77514
_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 0.51616 0.25613 0.21241 1.00000
Tl2 Tl 0.25875 0.74347 0.78607 1.00000
H1 H 0.66472 0.55051 0.74267 1.00000
H2 H 0.60875 0.43338 0.39026 1.00000
H3 H 0.11495 0.44967 0.25793 1.00000
H4 H 0.97366 0.00002 0.49962 1.00000
H5 H 0.80157 0.00006 0.50083 1.00000
H6 H 0.17333 0.56680 0.61033 1.00000
Br1 Br 0.88812 0.99997 0.99988 1.00000
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