Ba6TlIn5
Alexandria ALEXAlex-ID: agm006111362 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_47_spg65
BaTl BaIn
2023-09-16 23:58:06.980381
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111362).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006111362
data_agm006111362
_cell_length_a 6.04767
_cell_length_b 8.58562
_cell_length_c 9.55669
_cell_angle_alpha 89.99944
_cell_angle_beta 72.01121
_cell_angle_gamma 89.99809
_cell_volume 471.95518
_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 0.00000 0.00000 0.00000 1.00000
Ba1 Ba 0.83316 0.74931 0.33374 1.00000
Ba2 Ba 0.83317 0.25069 0.33374 1.00000
Ba3 Ba 0.50000 0.25090 0.00000 1.00000
Ba4 Ba 0.50000 0.74910 1.00000 1.00000
Ba5 Ba 0.16683 0.74931 0.66626 1.00000
Ba6 Ba 0.16684 0.25069 0.66626 1.00000
In1 In 0.66681 0.50000 0.66614 1.00000
In2 In 0.33246 1.00000 0.33515 1.00000
In3 In 0.00000 0.50000 0.00000 1.00000
In4 In 0.66754 0.00000 0.66485 1.00000
In5 In 0.33319 0.50000 0.33386 1.00000
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