K2TcBr5Cl
Alexandria ALEXAlex-ID: agm005167828 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_4_spg107
K2TcBr6 K2TcCl6
2023-01-20 00:04:49.594455
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167828).
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 agm005167828
data_agm005167828
_cell_length_a 7.41908
_cell_length_b 7.41908
_cell_length_c 7.41908
_cell_angle_alpha 91.03829
_cell_angle_beta 119.40236
_cell_angle_gamma 119.40236
_cell_volume 291.31552
_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
K1 K 0.50000 0.24856 0.74856 1.00000
K2 K 0.50000 0.74856 0.24856 1.00000
Tc1 Tc 1.00000 0.99765 0.99765 1.00000
Br1 Br 0.47940 0.23851 0.23851 1.00000
Br2 Br 0.52060 0.75911 0.75911 1.00000
Br3 Br 0.00000 0.75910 0.23851 1.00000
Br4 Br 0.00000 0.23851 0.75910 1.00000
Br5 Br 1.00000 0.24064 0.24064 1.00000
Cl1 Cl 0.00000 0.76940 0.76940 1.00000
Get direct link