Th3Zn8Au3
Alexandria ALEXAlex-ID: agm005688079 · 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
A3B3C8_0_spg71
Th2Zn16Au ThZn2Au Th3Zn7Au4
2023-06-29 11:48:40.289421
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688079).
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 agm005688079
data_agm005688079
_cell_length_a 4.49460
_cell_length_b 8.28465
_cell_length_c 8.45055
_cell_angle_alpha 66.90749
_cell_angle_beta 74.57747
_cell_angle_gamma 74.26070
_cell_volume 274.03955
_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
Th1 Th 0.29366 0.71185 0.70084 1.00000
Th2 Th 0.70634 0.28815 0.29916 1.00000
Th3 Th 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.13887 0.13922 0.58303 1.00000
Zn2 Zn 0.86113 0.86078 0.41697 1.00000
Zn3 Zn 0.86050 0.42776 0.85124 1.00000
Zn4 Zn 0.13950 0.57224 0.14876 1.00000
Zn5 Zn 0.49807 0.68584 0.31802 1.00000
Zn6 Zn 0.50193 0.31416 0.68198 1.00000
Zn7 Zn 0.34026 0.01263 0.30684 1.00000
Zn8 Zn 0.65974 0.98737 0.69316 1.00000
Au1 Au 0.00000 0.50000 0.50000 1.00000
Au2 Au 0.65393 0.70882 0.98333 1.00000
Au3 Au 0.34607 0.29118 0.01667 1.00000
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