Tl5O2F5
Alexandria ALEXAlex-ID: agm003373374 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C5_31_spg12
Tl2F3 Tl2O3 TlF
2022-02-08 20:37:51.436122
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003373374).
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 agm003373374
data_agm003373374
_cell_length_a 3.81417
_cell_length_b 6.43662
_cell_length_c 10.23224
_cell_angle_alpha 105.66488
_cell_angle_beta 90.00000
_cell_angle_gamma 107.23469
_cell_volume 230.13864
_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 0.10575 0.21149 0.40049 1.00000
Tl2 Tl 0.67595 0.35191 0.80592 1.00000
Tl3 Tl 0.32405 0.64809 0.19408 1.00000
Tl4 Tl 0.89425 0.78851 0.59951 1.00000
Tl5 Tl 0.00000 0.00000 0.00000 1.00000
O1 O 0.02581 0.05163 0.80678 1.00000
O2 O 0.97419 0.94837 0.19322 1.00000
F1 F 0.50000 0.00000 0.50000 1.00000
F2 F 0.63269 0.26537 0.04372 1.00000
F3 F 0.73012 0.46023 0.39282 1.00000
F4 F 0.26988 0.53977 0.60718 1.00000
F5 F 0.36731 0.73463 0.95628 1.00000
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