CsTlCl3
Alexandria ALEXAlex-ID: agm014046953 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_37_spg38
CsTlCl3
2024-12-23 04:28:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014046953).
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
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# CIF generated by HEAS from Alexandria entry agm014046953
data_agm014046953
_cell_length_a 6.13682
_cell_length_b 7.70435
_cell_length_c 7.80355
_cell_angle_alpha 90.24341
_cell_angle_beta 89.96900
_cell_angle_gamma 90.28698
_cell_volume 368.94575
_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 0.42081 0.00721 0.41129 1.00000
Cs2 Cs 0.42286 0.50332 0.89828 1.00000
Tl1 Tl 0.92050 0.50867 0.40945 1.00000
Tl2 Tl 0.86559 0.00850 0.91042 1.00000
Cl1 Cl 0.93034 0.71541 0.76006 1.00000
Cl2 Cl 0.42390 0.50420 0.42234 1.00000
Cl3 Cl 0.44380 0.00614 0.90934 1.00000
Cl4 Cl 0.92627 0.85913 0.20146 1.00000
Cl5 Cl 0.92837 0.30335 0.05919 1.00000
Cl6 Cl 0.92835 0.15963 0.61988 1.00000
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