Tl5In6Bi
Alexandria ALEXAlex-ID: agm006111354 · 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
AB5C6_46_spg71
Tl5Bi In
2023-08-29 00:06:27.110027
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111354).
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 agm006111354
data_agm006111354
_cell_length_a 4.97743
_cell_length_b 9.07314
_cell_length_c 9.07314
_cell_angle_alpha 102.65328
_cell_angle_beta 107.12645
_cell_angle_gamma 107.12645
_cell_volume 352.62144
_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 0.50000 0.16822 0.83178 1.00000
Tl2 Tl 0.00000 0.33636 0.66364 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Tl4 Tl 1.00000 0.66364 0.33636 1.00000
Tl5 Tl 0.50000 0.83178 0.16822 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
In1 In 0.24822 0.08319 0.41320 1.00000
In2 In 0.75178 0.58680 0.91681 1.00000
In3 In 0.74910 0.24555 0.24555 1.00000
In4 In 0.25090 0.75445 0.75445 1.00000
In5 In 0.24822 0.41320 0.08319 1.00000
In6 In 0.75178 0.91681 0.58680 1.00000
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