TlCu3(H4Au)2
Alexandria ALEXAlex-ID: agm006705384 · 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
AB2C3D8_195_spg160
CuH4 Cu2Au5 TlH3 Cu
2025-06-11 22:22:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006705384).
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 agm006705384
data_agm006705384
_cell_length_a 4.92804
_cell_length_b 5.40083
_cell_length_c 8.34701
_cell_angle_alpha 57.72439
_cell_angle_beta 73.81503
_cell_angle_gamma 63.72953
_cell_volume 168.16988
_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 0.17714 0.11244 0.51391 1.00000
Cu1 Cu 0.49368 0.48715 0.03039 1.00000
Cu2 Cu 0.98193 0.49439 0.03728 1.00000
Cu3 Cu 0.51537 0.07202 0.90555 1.00000
H1 H 0.68794 0.73860 0.88344 1.00000
H2 H 0.35006 0.23874 0.04750 1.00000
H3 H 0.77924 0.23623 0.20998 1.00000
H4 H 0.25802 0.66282 0.35693 1.00000
H5 H 0.71599 0.67060 0.35908 1.00000
H6 H 0.25265 0.31217 0.72008 1.00000
H7 H 0.71353 0.32238 0.72273 1.00000
H8 H 0.13018 0.75425 0.99917 1.00000
Au1 Au 0.96313 0.91787 0.15447 1.00000
Au2 Au 0.48849 0.48765 0.53752 1.00000
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