TlHBr2
Alexandria ALEXAlex-ID: agm077007115 · Space group: P6_522 (#179)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_12446_spg5
TlHBr2
2025-01-29 19:51:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077007115).
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 agm077007115
data_agm077007115
_cell_length_a 6.27865
_cell_length_b 6.27865
_cell_length_c 24.38136
_cell_angle_alpha 90.00863
_cell_angle_beta 89.99137
_cell_angle_gamma 59.98330
_cell_volume 832.24010
_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 0.64785 0.67986 0.16660 1.00000
Tl2 Tl 0.67986 0.64785 0.83340 1.00000
Tl3 Tl 0.67726 0.67726 0.50000 1.00000
Tl4 Tl 0.35587 0.32458 0.66656 1.00000
Tl5 Tl 0.32458 0.35587 0.33344 1.00000
Tl6 Tl 0.32542 0.32542 0.00000 1.00000
H1 H 0.00139 0.04937 0.41662 1.00000
H2 H 0.95349 0.00229 0.08328 1.00000
H3 H 0.05079 0.95267 0.75003 1.00000
H4 H 0.00229 0.95349 0.91672 1.00000
H5 H 0.04937 0.00139 0.58338 1.00000
H6 H 0.95267 0.05079 0.24997 1.00000
Br1 Br 0.80784 0.29307 0.05648 1.00000
Br2 Br 0.90541 0.80654 0.72330 1.00000
Br3 Br 0.29219 0.90499 0.38981 1.00000
Br4 Br 0.19533 0.70995 0.55662 1.00000
Br5 Br 0.09755 0.19670 0.22322 1.00000
Br6 Br 0.71092 0.09821 0.88991 1.00000
Br7 Br 0.70995 0.19533 0.44338 1.00000
Br8 Br 0.19670 0.09755 0.77678 1.00000
Br9 Br 0.09821 0.71092 0.11009 1.00000
Br10 Br 0.29307 0.80784 0.94352 1.00000
Br11 Br 0.80654 0.90541 0.27670 1.00000
Br12 Br 0.90499 0.29219 0.61019 1.00000
