TlPF4
Alexandria ALEXAlex-ID: agm005777025 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_2952_spg11
TlPF6 P TlF
2023-07-28 09:46:20.056470
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005777025).
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 agm005777025
data_agm005777025
_cell_length_a 4.43157
_cell_length_b 8.98772
_cell_length_c 5.85008
_cell_angle_alpha 89.99997
_cell_angle_beta 90.00005
_cell_angle_gamma 94.62385
_cell_volume 232.24872
_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 0.27023 0.66498 0.00000 1.00000
Tl2 Tl 0.72977 0.83502 0.50000 1.00000
P1 P 0.97653 0.40662 0.50000 1.00000
P2 P 0.02347 0.09338 1.00000 1.00000
F1 F 0.19648 0.26064 1.00000 1.00000
F2 F 0.77704 0.46631 0.29328 1.00000
F3 F 0.18452 0.67568 0.50001 1.00000
F4 F 0.22296 0.03369 0.20672 1.00000
F5 F 0.22298 0.03369 0.79328 1.00000
F6 F 0.80352 0.23936 0.50000 1.00000
F7 F 0.81548 0.82432 0.99999 1.00000
F8 F 0.77702 0.46631 0.70672 1.00000
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