Tl5Pb2Au5
Alexandria ALEXAlex-ID: agm005656286 · 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
A2B5C5_60_spg166
Tl2Au PbAu2 PbAu
2023-06-18 21:42:27.001123
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656286).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005656286
data_agm005656286
_cell_length_a 5.23713
_cell_length_b 5.23713
_cell_length_c 14.76719
_cell_angle_alpha 78.33552
_cell_angle_beta 78.33553
_cell_angle_gamma 53.66670
_cell_volume 317.79786
_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 0.50000 0.50000 0.50000 1.00000
Tl2 Tl 0.30422 0.30422 0.07229 1.00000
Tl3 Tl 0.21250 0.21250 0.34941 1.00000
Tl4 Tl 0.78750 0.78750 0.65059 1.00000
Tl5 Tl 0.69578 0.69578 0.92771 1.00000
Pb1 Pb 0.05474 0.05474 0.78603 1.00000
Pb2 Pb 0.94526 0.94526 0.21397 1.00000
Au1 Au 0.85590 0.85589 0.42712 1.00000
Au2 Au 0.37275 0.37275 0.78894 1.00000
Au3 Au 0.62725 0.62725 0.21106 1.00000
Au4 Au 0.14410 0.14411 0.57288 1.00000
Au5 Au 0.00000 0.00000 0.00000 1.00000
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