CsTl4Cl5
Alexandria ALEXAlex-ID: agm058680640 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_159_spg107
TlCl CsCl
2025-03-18 10:24:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm058680640).
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 agm058680640
data_agm058680640
_cell_length_a 6.64324
_cell_length_b 8.09481
_cell_length_c 8.10170
_cell_angle_alpha 80.36188
_cell_angle_beta 65.80815
_cell_angle_gamma 65.89755
_cell_volume 362.76523
_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 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.19820 0.20193 0.40246 1.00000
Tl2 Tl 0.40009 0.40273 0.79812 1.00000
Tl3 Tl 0.59991 0.59727 0.20188 1.00000
Tl4 Tl 0.80180 0.79807 0.59754 1.00000
Cl1 Cl 0.68532 0.21312 0.41681 1.00000
Cl2 Cl 0.89862 0.41666 0.78699 1.00000
Cl3 Cl 0.10138 0.58334 0.21301 1.00000
Cl4 Cl 0.31468 0.78688 0.58319 1.00000
Cl5 Cl 0.50000 0.00000 0.00000 1.00000
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