Na3(TlIn)4
Alexandria ALEXAlex-ID: agm003379062 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_71_spg71
NaIn2 NaTl2 In
2022-02-09 05:07:52.772977
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003379062).
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
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# CIF generated by HEAS from Alexandria entry agm003379062
data_agm003379062
_cell_length_a 4.28068
_cell_length_b 10.02186
_cell_length_c 9.58538
_cell_angle_alpha 121.51809
_cell_angle_beta 102.90246
_cell_angle_gamma 90.00000
_cell_volume 338.31233
_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
Na1 Na 0.13099 0.13099 0.26197 1.00000
Na2 Na 0.86901 0.86901 0.73803 1.00000
Na3 Na 0.00000 0.50000 0.00000 1.00000
Tl1 Tl 0.20761 0.70761 0.41523 1.00000
Tl2 Tl 0.79239 0.29239 0.58477 1.00000
Tl3 Tl 0.50000 0.83934 1.00000 1.00000
Tl4 Tl 0.50000 0.16066 0.00000 1.00000
In1 In 0.32403 0.10313 0.64807 1.00000
In2 In 0.67597 0.45506 0.35193 1.00000
In3 In 0.67597 0.89687 0.35193 1.00000
In4 In 0.32403 0.54494 0.64807 1.00000
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