CsTl2OF
Alexandria ALEXAlex-ID: agm005014397 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1947_spg11
Tl2O CsF
2022-07-04 23:30:13.003608
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014397).
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 agm005014397
data_agm005014397
_cell_length_a 4.22370
_cell_length_b 8.19662
_cell_length_c 10.23853
_cell_angle_alpha 111.52366
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 329.74071
_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
Cs1 Cs 0.75000 0.49287 0.30585 1.00000
Cs2 Cs 0.25000 0.50713 0.69415 1.00000
Tl1 Tl 0.75000 0.13195 0.93787 1.00000
Tl2 Tl 0.25000 0.86805 0.06213 1.00000
Tl3 Tl 0.25000 0.97676 0.64621 1.00000
Tl4 Tl 0.75000 0.02324 0.35379 1.00000
O1 O 0.25000 0.92592 0.85531 1.00000
O2 O 0.75000 0.07408 0.14469 1.00000
F1 F 0.75000 0.32945 0.50852 1.00000
F2 F 0.25000 0.67055 0.49148 1.00000
Get direct link