Tl2In5Sn4
Alexandria ALEXAlex-ID: agm005642181 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_911_spg2
Tl6In Sn In
2023-06-21 21:27:08.921005
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642181).
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 agm005642181
data_agm005642181
_cell_length_a 6.49751
_cell_length_b 8.23605
_cell_length_c 6.46620
_cell_angle_alpha 75.45150
_cell_angle_beta 84.87983
_cell_angle_gamma 67.27875
_cell_volume 308.93131
_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 0.09120 0.64002 0.30669 1.00000
Tl2 Tl 0.90880 0.35998 0.69331 1.00000
In1 In 0.72336 0.07649 0.06194 1.00000
In2 In 0.27664 0.92351 0.93806 1.00000
In3 In 0.00000 0.00000 0.50000 1.00000
In4 In 0.19541 0.25911 0.16173 1.00000
In5 In 0.80459 0.74089 0.83827 1.00000
Sn1 Sn 0.48153 0.19275 0.58901 1.00000
Sn2 Sn 0.51847 0.80725 0.41099 1.00000
Sn3 Sn 0.65823 0.45320 0.20107 1.00000
Sn4 Sn 0.34177 0.54680 0.79893 1.00000
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