Tc2Br3Cl4
Alexandria ALEXAlex-ID: agm005675724 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_823_spg15
TcBr3Cl TcCl3
2023-06-26 22:16:54.840137
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005675724).
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 agm005675724
data_agm005675724
_cell_length_a 6.83732
_cell_length_b 9.14052
_cell_length_c 9.14052
_cell_angle_alpha 78.91835
_cell_angle_beta 71.15739
_cell_angle_gamma 71.15738
_cell_volume 509.19549
_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 0.35793 0.18661 0.45682 1.00000
Tc2 Tc 0.14207 0.54318 0.81339 1.00000
Tc3 Tc 0.64207 0.81339 0.54318 1.00000
Tc4 Tc 0.85793 0.45682 0.18661 1.00000
Br1 Br 0.98180 0.85256 0.38680 1.00000
Br2 Br 0.51820 0.61320 0.14744 1.00000
Br3 Br 0.01820 0.14744 0.61320 1.00000
Br4 Br 0.48180 0.38680 0.85256 1.00000
Br5 Br 0.25000 0.46047 0.53953 1.00000
Br6 Br 0.75000 0.53953 0.46047 1.00000
Cl1 Cl 0.47736 0.94366 0.34003 1.00000
Cl2 Cl 0.02264 0.65997 0.05634 1.00000
Cl3 Cl 0.52264 0.05634 0.65997 1.00000
Cl4 Cl 0.97736 0.34003 0.94366 1.00000
Cl5 Cl 0.21744 0.30023 0.23256 1.00000
Cl6 Cl 0.28256 0.76744 0.69977 1.00000
Cl7 Cl 0.78256 0.69977 0.76744 1.00000
Cl8 Cl 0.71744 0.23256 0.30023 1.00000
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