TaHBr6
Alexandria ALEXAlex-ID: agm003762811 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_407_spg2
HBr TaBr5
2022-04-20 04:06:39.030853
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003762811).
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 agm003762811
data_agm003762811
_cell_length_a 8.69589
_cell_length_b 7.00434
_cell_length_c 11.80697
_cell_angle_alpha 40.72843
_cell_angle_beta 37.18352
_cell_angle_gamma 54.09179
_cell_volume 283.31493
_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
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
Br1 Br 0.20322 0.53192 0.60215 1.00000
Br2 Br 0.84333 0.97780 0.90289 1.00000
Br3 Br 0.59715 0.22288 0.19529 1.00000
Br4 Br 0.15667 0.02220 0.09711 1.00000
Br5 Br 0.79678 0.46808 0.39785 1.00000
Br6 Br 0.40285 0.77712 0.80471 1.00000
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