CsTl2SF
Alexandria ALEXAlex-ID: agm004999727 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1707_spg11
Tl2S CsF
2022-07-04 07:33:31.642367
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004999727).
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 agm004999727
data_agm004999727
_cell_length_a 4.26037
_cell_length_b 9.56263
_cell_length_c 8.62388
_cell_angle_alpha 102.43143
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 343.10267
_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 0.30918 0.03709 1.00000
Cs2 Cs 0.25000 0.69082 0.96291 1.00000
Tl1 Tl 0.25000 0.65488 0.43007 1.00000
Tl2 Tl 0.25000 0.04770 0.32272 1.00000
Tl3 Tl 0.75000 0.95230 0.67728 1.00000
Tl4 Tl 0.75000 0.34512 0.56993 1.00000
S1 S 0.75000 0.83935 0.33126 1.00000
S2 S 0.25000 0.16065 0.66874 1.00000
F1 F 0.75000 0.50688 0.82561 1.00000
F2 F 0.25000 0.49312 0.17439 1.00000
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