Ta3BrCl7
Alexandria ALEXAlex-ID: agm005990090 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C7_23_spg8
Ta2Cl5 TaBr5
2023-08-11 15:16:46.416589
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990090).
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 agm005990090
data_agm005990090
_cell_length_a 6.81170
_cell_length_b 6.81219
_cell_length_c 7.97463
_cell_angle_alpha 77.79815
_cell_angle_beta 64.71728
_cell_angle_gamma 60.00240
_cell_volume 289.77590
_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 0.03942 0.31075 0.61041 1.00000
Ta2 Ta 0.62606 0.72419 0.61030 1.00000
Ta3 Ta 0.03946 0.72419 0.61030 1.00000
Br1 Br 0.76035 0.58742 0.89188 1.00000
Cl1 Cl 0.32938 0.91918 0.42205 1.00000
Cl2 Cl 0.30971 0.58643 0.79416 1.00000
Cl3 Cl 0.85447 0.91102 0.38004 1.00000
Cl4 Cl 0.30956 0.08717 0.79448 1.00000
Cl5 Cl 0.80879 0.08717 0.79448 1.00000
Cl6 Cl 0.34296 0.42252 0.38034 1.00000
Cl7 Cl 0.85418 0.42252 0.38034 1.00000
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