Tl3SiAu4
Alexandria ALEXAlex-ID: agm006033656 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_1292_spg62
Tl2Au Tl2SiAu4 Si
2023-10-06 01:44:55.498446
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006033656).
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 agm006033656
data_agm006033656
_cell_length_a 6.89308
_cell_length_b 9.27858
_cell_length_c 12.50498
_cell_angle_alpha 90.12992
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 799.79134
_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 0.69211 0.74954 0.06037 1.00000
Tl2 Tl 0.04866 0.02088 0.15083 1.00000
Tl3 Tl 0.04772 0.47999 0.15091 1.00000
Tl4 Tl 0.54772 0.52001 0.34909 1.00000
Tl5 Tl 0.54866 0.97912 0.34917 1.00000
Tl6 Tl 0.19211 0.25046 0.43963 1.00000
Tl7 Tl 0.80789 0.74954 0.56037 1.00000
Tl8 Tl 0.45134 0.02088 0.65083 1.00000
Tl9 Tl 0.45228 0.47999 0.65091 1.00000
Tl10 Tl 0.95228 0.52001 0.84909 1.00000
Tl11 Tl 0.95134 0.97912 0.84917 1.00000
Tl12 Tl 0.30789 0.25046 0.93963 1.00000
Au1 Au 0.89432 0.25006 0.99502 1.00000
Au2 Au 0.47753 0.47265 0.11358 1.00000
Au3 Au 0.47819 0.02642 0.11373 1.00000
Au4 Au 0.83831 0.25021 0.30351 1.00000
Au5 Au 0.33831 0.74979 0.19649 1.00000
Au6 Au 0.97819 0.97358 0.38627 1.00000
Au7 Au 0.97753 0.52735 0.38642 1.00000
Au8 Au 0.39432 0.74994 0.50498 1.00000
Au9 Au 0.60568 0.25006 0.49502 1.00000
Au10 Au 0.02247 0.47265 0.61358 1.00000
Au11 Au 0.02181 0.02642 0.61373 1.00000
Au12 Au 0.66169 0.25021 0.80351 1.00000
Au13 Au 0.16169 0.74979 0.69649 1.00000
Au14 Au 0.52181 0.97358 0.88627 1.00000
Au15 Au 0.52247 0.52735 0.88642 1.00000
Au16 Au 0.10568 0.74994 0.00498 1.00000
Si1 Si 0.65121 0.24974 0.13649 1.00000
Si2 Si 0.15121 0.75026 0.36351 1.00000
Si3 Si 0.84879 0.24974 0.63649 1.00000
Si4 Si 0.34879 0.75026 0.86351 1.00000
