TlAu5S3
Alexandria ALEXAlex-ID: agm072488884 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1559_spg1
Au2S Tl2Au4S3
2024-09-24 22:35:18.206176
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072488884).
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 agm072488884
data_agm072488884
_cell_length_a 5.64567
_cell_length_b 6.89842
_cell_length_c 7.97184
_cell_angle_alpha 95.56587
_cell_angle_beta 99.71382
_cell_angle_gamma 129.25026
_cell_volume 228.38164
_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 0.90490 0.86252 0.90229 1.00000
Au1 Au 0.20670 0.31431 0.22155 1.00000
Au2 Au 0.33963 0.11548 0.45983 1.00000
Au3 Au 0.54661 0.88093 0.31226 1.00000
Au4 Au 0.17138 0.54854 0.61334 1.00000
Au5 Au 0.71406 0.35391 0.23173 1.00000
S1 S 0.98232 0.13002 0.57192 1.00000
S2 S 0.39349 0.97041 0.71795 1.00000
S3 S 0.09648 0.54976 0.07256 1.00000
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