CsTl(SnI3)2
Alexandria ALEXAlex-ID: agm062225762 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_223_spg8
CsSnI3 TlI SnI2
2025-03-07 13:41:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm062225762).
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 agm062225762
data_agm062225762
_cell_length_a 8.85739
_cell_length_b 8.85739
_cell_length_c 8.85739
_cell_angle_alpha 58.81976
_cell_angle_beta 58.81976
_cell_angle_gamma 58.81976
_cell_volume 478.12068
_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 0.27876 0.27876 0.27876 1.00000
Tl1 Tl 0.81021 0.81021 0.81021 1.00000
Sn1 Sn 0.50959 0.50959 0.50959 1.00000
Sn2 Sn 0.01643 0.01643 0.01643 1.00000
I1 I 0.81951 0.70234 0.25087 1.00000
I2 I 0.70234 0.25087 0.81951 1.00000
I3 I 0.25087 0.81951 0.70234 1.00000
I4 I 0.16638 0.35473 0.75850 1.00000
I5 I 0.35473 0.75850 0.16638 1.00000
I6 I 0.75850 0.16638 0.35473 1.00000
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