Tl9O3F2
Alexandria ALEXAlex-ID: agm005636701 · Space group: P6_3/m (#176)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_249_spg176
Tl2O Tl TlF
2023-06-14 11:09:42.148459
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005636701).
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 agm005636701
data_agm005636701
_cell_length_a 8.64181
_cell_length_b 8.64181
_cell_length_c 14.57319
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00001
_cell_volume 942.52827
_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 0.72353 0.69357 0.75000 1.00000
Tl2 Tl 0.61632 0.59315 0.38960 1.00000
Tl3 Tl 0.61632 0.59315 0.11040 1.00000
Tl4 Tl 0.30643 0.02996 0.75000 1.00000
Tl5 Tl 0.97683 0.38368 0.11040 1.00000
Tl6 Tl 0.97683 0.38368 0.38960 1.00000
Tl7 Tl 0.40685 0.02317 0.11040 1.00000
Tl8 Tl 0.40685 0.02317 0.38960 1.00000
Tl9 Tl 0.02996 0.72353 0.25000 1.00000
Tl10 Tl 0.97004 0.27647 0.75000 1.00000
Tl11 Tl 0.59315 0.97683 0.88960 1.00000
Tl12 Tl 0.59315 0.97683 0.61040 1.00000
Tl13 Tl 0.02317 0.61632 0.61040 1.00000
Tl14 Tl 0.02317 0.61632 0.88960 1.00000
Tl15 Tl 0.69357 0.97004 0.25000 1.00000
Tl16 Tl 0.38368 0.40685 0.61040 1.00000
Tl17 Tl 0.38368 0.40685 0.88960 1.00000
Tl18 Tl 0.27647 0.30643 0.25000 1.00000
O1 O 0.76913 0.73768 0.25000 1.00000
O2 O 0.26232 0.03145 0.25000 1.00000
O3 O 0.96855 0.23087 0.25000 1.00000
O4 O 0.03145 0.76913 0.75000 1.00000
O5 O 0.73768 0.96855 0.75000 1.00000
O6 O 0.23087 0.26232 0.75000 1.00000
F1 F 0.66667 0.33333 0.38452 1.00000
F2 F 0.66667 0.33333 0.11548 1.00000
F3 F 0.33333 0.66667 0.88452 1.00000
F4 F 0.33333 0.66667 0.61548 1.00000
