BaTcCl6
Alexandria ALEXAlex-ID: agm003769332 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_206_spg148
TcCl4 BaCl2
2022-04-20 00:13:41.403357
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003769332).
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 agm003769332
data_agm003769332
_cell_length_a 6.69916
_cell_length_b 6.71478
_cell_length_c 7.28608
_cell_angle_alpha 62.70870
_cell_angle_beta 62.68942
_cell_angle_gamma 60.00391
_cell_volume 240.77223
_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
Ba1 Ba 0.50000 0.50000 0.50000 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.02361 0.38463 0.77893 1.00000
Cl2 Cl 0.81158 0.02291 0.77928 1.00000
Cl3 Cl 0.61433 0.18859 0.22042 1.00000
Cl4 Cl 0.18842 0.97709 0.22072 1.00000
Cl5 Cl 0.97639 0.61537 0.22107 1.00000
Cl6 Cl 0.38567 0.81141 0.77958 1.00000
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