TlPClF6
Alexandria ALEXAlex-ID: agm005097409 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_347_spg1
TlPF6 TlCl14 TlF3 PF5
2022-12-15 11:02:38.757206
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005097409).
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
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# CIF generated by HEAS from Alexandria entry agm005097409
data_agm005097409
_cell_length_a 7.30949
_cell_length_b 7.07321
_cell_length_c 4.89163
_cell_angle_alpha 99.89328
_cell_angle_beta 82.84793
_cell_angle_gamma 40.26717
_cell_volume 147.49069
_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
Tl1 Tl 0.63135 0.55615 0.57925 1.00000
P1 P 0.32602 0.33995 0.48026 1.00000
Cl1 Cl 0.09997 0.05073 0.05857 1.00000
F1 F 0.99811 0.54429 0.45044 1.00000
F2 F 0.36654 0.08833 0.54710 1.00000
F3 F 0.64689 0.14764 0.51451 1.00000
F4 F 0.13769 0.56555 0.83623 1.00000
F5 F 0.28202 0.59337 0.40903 1.00000
F6 F 0.51115 0.11402 0.12452 1.00000
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