TaPCl10
Alexandria ALEXAlex-ID: agm003232191 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC10_17_spg2
TaPCl10
2021-12-20 17:05:17.398061
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003232191).
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 agm003232191
data_agm003232191
_cell_length_a 7.77173
_cell_length_b 16.04523
_cell_length_c 7.57972
_cell_angle_alpha 116.61056
_cell_angle_beta 110.00056
_cell_angle_gamma 84.34368
_cell_volume 792.41532
_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
Cl1 Cl 0.10635 0.91747 0.20610 1.00000
Cl2 Cl 0.89365 0.08253 0.79390 1.00000
Cl3 Cl 0.25387 0.11119 0.22276 1.00000
Cl4 Cl 0.74613 0.88881 0.77724 1.00000
Cl5 Cl 0.82473 0.09032 0.21565 1.00000
Cl6 Cl 0.17527 0.90968 0.78435 1.00000
Cl7 Cl 0.29398 0.48109 0.70710 1.00000
Cl8 Cl 0.70602 0.51891 0.29290 1.00000
Cl9 Cl 0.85839 0.42663 0.63395 1.00000
Cl10 Cl 0.14161 0.57337 0.36605 1.00000
Cl11 Cl 0.99278 0.64742 0.77555 1.00000
Cl12 Cl 0.00722 0.35258 0.22445 1.00000
Cl13 Cl 0.36530 0.10263 0.75538 1.00000
Cl14 Cl 0.63470 0.89737 0.24462 1.00000
Cl15 Cl 0.48798 0.29703 0.16700 1.00000
Cl16 Cl 0.51202 0.70297 0.83300 1.00000
Cl17 Cl 0.16126 0.28711 0.76104 1.00000
Cl18 Cl 0.83874 0.71289 0.23896 1.00000
Cl19 Cl 0.57291 0.26797 0.76307 1.00000
Cl20 Cl 0.42709 0.73203 0.23693 1.00000
P1 P 0.39533 0.23779 0.86090 1.00000
P2 P 0.60467 0.76221 0.13910 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.00000 0.50000 0.50000 1.00000
