Tm3(CuAu2)2
Alexandria ALEXAlex-ID: agm005686332 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_422_spg15
TmAu2 Cu TmAu
2023-06-26 23:31:18.715445
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686332).
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 agm005686332
data_agm005686332
_cell_length_a 5.17037
_cell_length_b 8.67066
_cell_length_c 8.67066
_cell_angle_alpha 75.59819
_cell_angle_beta 78.22993
_cell_angle_gamma 78.22994
_cell_volume 363.73289
_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
Tm1 Tm 0.13454 0.96603 0.69133 1.00000
Tm2 Tm 0.36546 0.30867 0.03397 1.00000
Tm3 Tm 0.86546 0.03397 0.30867 1.00000
Tm4 Tm 0.63454 0.69133 0.96603 1.00000
Tm5 Tm 0.25000 0.38081 0.61919 1.00000
Tm6 Tm 0.75000 0.61919 0.38081 1.00000
Cu1 Cu 0.19764 0.73084 0.45932 1.00000
Cu2 Cu 0.30236 0.54068 0.26916 1.00000
Cu3 Cu 0.80236 0.26916 0.54068 1.00000
Cu4 Cu 0.69764 0.45932 0.73084 1.00000
Au1 Au 0.54383 0.07320 0.81167 1.00000
Au2 Au 0.95617 0.18833 0.92680 1.00000
Au3 Au 0.45617 0.92680 0.18833 1.00000
Au4 Au 0.04383 0.81167 0.07320 1.00000
Au5 Au 0.71660 0.80823 0.62076 1.00000
Au6 Au 0.78340 0.37924 0.19177 1.00000
Au7 Au 0.28340 0.19177 0.37924 1.00000
Au8 Au 0.21660 0.62076 0.80823 1.00000
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