Tl3InAu3
Alexandria ALEXAlex-ID: agm005882854 · 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
AB3C3_314_spg12
InAu2 Tl2Au InAu
2023-08-06 00:25:13.088525
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005882854).
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 agm005882854
data_agm005882854
_cell_length_a 7.38822
_cell_length_b 7.66542
_cell_length_c 7.80282
_cell_angle_alpha 119.41920
_cell_angle_beta 97.11286
_cell_angle_gamma 75.39894
_cell_volume 372.48850
_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 0.34675 0.38233 0.00000 1.00000
Tl2 Tl 0.50000 0.19673 0.39347 1.00000
Tl3 Tl 0.50000 0.80327 0.60653 1.00000
Tl4 Tl 0.00000 0.27403 0.54806 1.00000
Tl5 Tl 1.00000 0.72597 0.45194 1.00000
Tl6 Tl 0.65325 0.61767 1.00000 1.00000
In1 In 0.98406 0.22493 0.00000 1.00000
In2 In 0.01594 0.77507 1.00000 1.00000
Au1 Au 0.31920 0.96162 1.00000 1.00000
Au2 Au 0.73086 0.43756 0.31520 1.00000
Au3 Au 0.73086 0.12236 0.68480 1.00000
Au4 Au 0.26914 0.56244 0.68480 1.00000
Au5 Au 0.26914 0.87764 0.31520 1.00000
Au6 Au 0.68080 0.03838 0.00000 1.00000
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