Cs2Ta3Cl7O5
Alexandria ALEXAlex-ID: agm008635705 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C5D7_1_spg15
Cs2Ta3Cl7O5
2025-02-27 02:53:10.939443
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008635705).
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 agm008635705
data_agm008635705
_cell_length_a 9.98112
_cell_length_b 9.98112
_cell_length_c 11.23252
_cell_angle_alpha 73.11723
_cell_angle_beta 106.88277
_cell_angle_gamma 126.66956
_cell_volume 848.83679
_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
Cs1 Cs 0.15876 0.75295 0.35446 1.00000
Cs2 Cs 0.84124 0.24705 0.64554 1.00000
Cs3 Cs 0.75295 0.15876 0.14554 1.00000
Cs4 Cs 0.24705 0.84124 0.85446 1.00000
Ta1 Ta 0.54066 0.54066 0.25000 1.00000
Ta2 Ta 0.78472 0.78777 0.52833 1.00000
Ta3 Ta 0.78777 0.78472 0.97167 1.00000
Ta4 Ta 0.21223 0.21528 0.02833 1.00000
Ta5 Ta 0.45934 0.45934 0.75000 1.00000
Ta6 Ta 0.21528 0.21223 0.47167 1.00000
Cl1 Cl 0.06587 0.35092 0.38797 1.00000
Cl2 Cl 0.93413 0.64908 0.61203 1.00000
Cl3 Cl 0.41751 0.70249 0.17667 1.00000
Cl4 Cl 0.91036 0.91036 0.75000 1.00000
Cl5 Cl 0.64172 0.93062 0.46288 1.00000
Cl6 Cl 0.93062 0.64172 0.03712 1.00000
Cl7 Cl 0.06938 0.35828 0.96288 1.00000
Cl8 Cl 0.29751 0.58249 0.67667 1.00000
Cl9 Cl 0.58249 0.29751 0.82333 1.00000
Cl10 Cl 0.64908 0.93413 0.88797 1.00000
Cl11 Cl 0.08964 0.08964 0.25000 1.00000
Cl12 Cl 0.35092 0.06587 0.11203 1.00000
Cl13 Cl 0.70249 0.41751 0.32333 1.00000
Cl14 Cl 0.35828 0.06938 0.53712 1.00000
O1 O 0.29310 0.29355 0.87820 1.00000
O2 O 0.39415 0.39414 0.37300 1.00000
O3 O 0.60585 0.60586 0.62700 1.00000
O4 O 0.29355 0.29310 0.62180 1.00000
O5 O 0.70645 0.70690 0.37820 1.00000
O6 O 0.00000 0.00000 0.50000 1.00000
O7 O 0.70690 0.70645 0.12180 1.00000
O8 O 0.60586 0.60585 0.87300 1.00000
O9 O 0.39414 0.39415 0.12700 1.00000
O10 O 0.00000 0.00000 0.00000 1.00000
