TaCd2(BrCl3)2
Alexandria ALEXAlex-ID: agm070901008 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_1604_spg212
CdCl2 CdBr2 Ta2Cl5 TaCl5
2024-08-06 01:52:24.629116
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070901008).
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 agm070901008
data_agm070901008
_cell_length_a 12.86430
_cell_length_b 12.86430
_cell_length_c 12.86430
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2128.91678
_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 0.62500 0.62500 0.62500 1.00000
Ta2 Ta 0.87500 0.37500 0.12500 1.00000
Ta3 Ta 0.37500 0.12500 0.87500 1.00000
Ta4 Ta 0.12500 0.87500 0.37500 1.00000
Cd1 Cd 0.47586 0.47586 0.47586 1.00000
Cd2 Cd 0.02414 0.52414 0.97586 1.00000
Cd3 Cd 0.52414 0.97586 0.02414 1.00000
Cd4 Cd 0.97586 0.02414 0.52414 1.00000
Cd5 Cd 0.72586 0.22586 0.27414 1.00000
Cd6 Cd 0.77414 0.77414 0.77414 1.00000
Cd7 Cd 0.22586 0.27414 0.72586 1.00000
Cd8 Cd 0.27414 0.72586 0.22586 1.00000
Br1 Br 0.88398 0.88398 0.88398 1.00000
Br2 Br 0.61602 0.11602 0.38398 1.00000
Br3 Br 0.11602 0.38398 0.61602 1.00000
Br4 Br 0.38398 0.61602 0.11602 1.00000
Br5 Br 0.13398 0.63398 0.86602 1.00000
Br6 Br 0.36602 0.36602 0.36602 1.00000
Br7 Br 0.63398 0.86602 0.13398 1.00000
Br8 Br 0.86602 0.13398 0.63398 1.00000
Cl1 Cl 0.18056 0.01381 0.49018 1.00000
Cl2 Cl 0.31944 0.98619 0.99018 1.00000
Cl3 Cl 0.81944 0.51381 0.00982 1.00000
Cl4 Cl 0.68056 0.48619 0.50982 1.00000
Cl5 Cl 0.49018 0.18056 0.01381 1.00000
Cl6 Cl 0.99018 0.31944 0.98619 1.00000
Cl7 Cl 0.00982 0.81944 0.51381 1.00000
Cl8 Cl 0.50982 0.68056 0.48619 1.00000
Cl9 Cl 0.01381 0.49018 0.18056 1.00000
Cl10 Cl 0.98619 0.99018 0.31944 1.00000
Cl11 Cl 0.51381 0.00982 0.81944 1.00000
Cl12 Cl 0.48619 0.50982 0.68056 1.00000
Cl13 Cl 0.26381 0.93056 0.25982 1.00000
Cl14 Cl 0.23619 0.06944 0.75982 1.00000
Cl15 Cl 0.76381 0.56944 0.74018 1.00000
Cl16 Cl 0.73619 0.43056 0.24018 1.00000
Cl17 Cl 0.43056 0.24018 0.73619 1.00000
Cl18 Cl 0.56944 0.74018 0.76381 1.00000
Cl19 Cl 0.06944 0.75982 0.23619 1.00000
Cl20 Cl 0.93056 0.25982 0.26381 1.00000
Cl21 Cl 0.74018 0.76381 0.56944 1.00000
Cl22 Cl 0.24018 0.73619 0.43056 1.00000
Cl23 Cl 0.25982 0.26381 0.93056 1.00000
Cl24 Cl 0.75982 0.23619 0.06944 1.00000
