TlHF4
Alexandria ALEXAlex-ID: agm007357033 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1169_spg109
TlF3 HF
2024-04-22 10:56:47.482928
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007357033).
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 agm007357033
data_agm007357033
_cell_length_a 7.27439
_cell_length_b 7.27439
_cell_length_c 6.13278
_cell_angle_alpha 85.92510
_cell_angle_beta 85.92510
_cell_angle_gamma 138.62038
_cell_volume 210.14266
_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 0.43736 0.56264 0.25000 1.00000
Tl2 Tl 0.56264 0.43736 0.75000 1.00000
H1 H 0.17557 0.82443 0.75000 1.00000
H2 H 0.82443 0.17557 0.25000 1.00000
F1 F 0.40339 0.04809 0.68597 1.00000
F2 F 0.95191 0.59661 0.81403 1.00000
F3 F 0.22628 0.32466 0.59535 1.00000
F4 F 0.77372 0.67534 0.40465 1.00000
F5 F 0.32466 0.22628 0.09535 1.00000
F6 F 0.04809 0.40339 0.18597 1.00000
F7 F 0.67534 0.77372 0.90465 1.00000
F8 F 0.59661 0.95191 0.31403 1.00000
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