Ta2Hg3Au2
Alexandria ALEXAlex-ID: agm009731985 · 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
A2B2C3_23_spg12
Au Hg Ta3Au2
2024-03-08 07:31:11.242264
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009731985).
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 agm009731985
data_agm009731985
_cell_length_a 5.11588
_cell_length_b 5.11588
_cell_length_c 9.64699
_cell_angle_alpha 82.48638
_cell_angle_beta 82.48638
_cell_angle_gamma 34.94915
_cell_volume 143.26945
_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
Ta1 Ta 0.34547 0.34547 0.56316 1.00000
Ta2 Ta 0.65453 0.65453 0.43684 1.00000
Hg1 Hg 0.76139 0.76139 0.83293 1.00000
Hg2 Hg 0.00000 0.00000 0.00000 1.00000
Hg3 Hg 0.23861 0.23861 0.16707 1.00000
Au1 Au 0.94930 0.94930 0.31807 1.00000
Au2 Au 0.05070 0.05070 0.68193 1.00000
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