TlSb2I9
Alexandria ALEXAlex-ID: agm101545461 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_8_spg191
SbI3 I TlI
2025-05-23 23:08:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101545461).
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 agm101545461
data_agm101545461
_cell_length_a 4.47521
_cell_length_b 14.98518
_cell_length_c 14.63293
_cell_angle_alpha 130.67977
_cell_angle_beta 98.09837
_cell_angle_gamma 81.76687
_cell_volume 735.04278
_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
Tl1 Tl 0.62694 0.06790 0.22609 1.00000
Sb1 Sb 0.23156 0.31007 0.70137 1.00000
Sb2 Sb 0.95363 0.73174 0.49528 1.00000
I1 I 0.13787 0.23929 0.42811 1.00000
I2 I 0.74029 0.89360 0.29733 1.00000
I3 I 0.30286 0.38237 0.93193 1.00000
I4 I 0.78003 0.12637 0.61332 1.00000
I5 I 0.43298 0.88119 0.68608 1.00000
I6 I 0.38331 0.61790 0.30249 1.00000
I7 I 0.70938 0.70385 0.04854 1.00000
I8 I 0.02777 0.55638 0.50968 1.00000
I9 I 0.67338 0.48933 0.75978 1.00000
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