Tl5(SbCl6)2
Alexandria ALEXAlex-ID: agm003371307 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_4_spg12
TlSbCl6 Tl3SbCl6
2022-02-06 18:03:17.313147
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003371307).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003371307
data_agm003371307
_cell_length_a 8.05609
_cell_length_b 9.49249
_cell_length_c 9.97035
_cell_angle_alpha 107.49987
_cell_angle_beta 90.00000
_cell_angle_gamma 115.10892
_cell_volume 651.22540
_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 0.28281 0.56562 0.61956 1.00000
Tl2 Tl 0.31212 0.62423 0.19049 1.00000
Tl3 Tl 0.00000 0.00000 0.50000 1.00000
Tl4 Tl 0.68788 0.37577 0.80951 1.00000
Tl5 Tl 0.71719 0.43438 0.38044 1.00000
Sb1 Sb 0.74880 1.00000 0.00000 1.00000
Sb2 Sb 0.25120 0.00000 0.00000 1.00000
Cl1 Cl 0.00210 0.00420 0.18559 1.00000
Cl2 Cl 0.10228 0.67838 0.91556 1.00000
Cl3 Cl 0.57610 0.67838 0.91556 1.00000
Cl4 Cl 0.10887 0.74095 0.44427 1.00000
Cl5 Cl 0.63208 0.74095 0.44427 1.00000
Cl6 Cl 0.49476 0.98951 0.81154 1.00000
Cl7 Cl 0.50524 0.01049 0.18846 1.00000
Cl8 Cl 0.89113 0.25905 0.55573 1.00000
Cl9 Cl 0.36792 0.25905 0.55573 1.00000
Cl10 Cl 0.89772 0.32162 0.08444 1.00000
Cl11 Cl 0.42390 0.32162 0.08444 1.00000
Cl12 Cl 0.99790 0.99580 0.81441 1.00000
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