TlSbI3
Alexandria ALEXAlex-ID: agm005756205 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_7444_spg87
SbI3 Sb TlI
2023-07-08 03:35:46.803174
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756205).
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 agm005756205
data_agm005756205
_cell_length_a 7.55053
_cell_length_b 7.55060
_cell_length_c 11.47234
_cell_angle_alpha 70.77125
_cell_angle_beta 70.72539
_cell_angle_gamma 89.99949
_cell_volume 578.59336
_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 0.80148 0.51310 0.23178 1.00000
Tl2 Tl 0.30170 0.01300 0.23177 1.00000
Sb1 Sb 0.11664 0.32809 0.60141 1.00000
Sb2 Sb 0.98659 0.19783 0.86210 1.00000
I1 I 0.30955 0.52123 0.21518 1.00000
I2 I 0.24674 0.57997 0.73139 1.00000
I3 I 0.36865 0.06820 0.73133 1.00000
I4 I 0.73453 0.45767 0.73222 1.00000
I5 I 0.79367 0.00474 0.24834 1.00000
I6 I 0.85649 0.94596 0.73209 1.00000
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