Tc(HBr3)2
Alexandria ALEXAlex-ID: agm005684907 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1186_spg15
HBr TcBr4
2023-07-14 11:17:10.758802
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684907).
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 agm005684907
data_agm005684907
_cell_length_a 10.09649
_cell_length_b 10.09649
_cell_length_c 6.38894
_cell_angle_alpha 86.58657
_cell_angle_beta 86.58657
_cell_angle_gamma 81.64528
_cell_volume 642.37362
_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
Tc1 Tc 0.91783 0.08217 0.25000 1.00000
Tc2 Tc 0.08217 0.91783 0.75000 1.00000
H1 H 0.60697 0.65110 0.22848 1.00000
H2 H 0.34890 0.39303 0.27152 1.00000
H3 H 0.39303 0.34890 0.77152 1.00000
H4 H 0.65110 0.60697 0.72848 1.00000
Br1 Br 0.54029 0.71900 0.40876 1.00000
Br2 Br 0.28100 0.45971 0.09124 1.00000
Br3 Br 0.45971 0.28100 0.59124 1.00000
Br4 Br 0.71900 0.54029 0.90876 1.00000
Br5 Br 0.30727 0.89336 0.87369 1.00000
Br6 Br 0.10664 0.69273 0.62631 1.00000
Br7 Br 0.69273 0.10664 0.12631 1.00000
Br8 Br 0.89336 0.30727 0.37369 1.00000
Br9 Br 0.97037 0.84140 0.09555 1.00000
Br10 Br 0.15860 0.02963 0.40445 1.00000
Br11 Br 0.02963 0.15860 0.90445 1.00000
Br12 Br 0.84140 0.97037 0.59555 1.00000
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