TlF3
Alexandria ALEXAlex-ID: agm003296497 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_1735_spg82
TlF3
2022-01-17 09:32:49.856881
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003296497).
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 agm003296497
data_agm003296497
_cell_length_a 4.72428
_cell_length_b 7.03134
_cell_length_c 7.03134
_cell_angle_alpha 83.51987
_cell_angle_beta 70.37002
_cell_angle_gamma 70.37002
_cell_volume 207.20754
_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 0.09726 0.21555 0.65545 1.00000
Tl2 Tl 0.96826 0.78445 0.34455 1.00000
Tl3 Tl 0.24729 0.65545 0.78445 1.00000
Tl4 Tl 0.68719 0.34455 0.21555 1.00000
F1 F 0.35678 0.92861 0.78766 1.00000
F2 F 0.07305 0.07139 0.21234 1.00000
F3 F 0.85556 0.78766 0.07139 1.00000
F4 F 0.71461 0.21234 0.92861 1.00000
F5 F 0.55519 0.33052 0.57869 1.00000
F6 F 0.46440 0.66948 0.42131 1.00000
F7 F 0.86612 0.57869 0.66948 1.00000
F8 F 0.11428 0.42131 0.33052 1.00000
F9 F 0.94470 0.93431 0.61175 1.00000
F10 F 0.49076 0.06569 0.38825 1.00000
F11 F 0.44355 0.61175 0.06569 1.00000
F12 F 0.12099 0.38825 0.93431 1.00000
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