Ba3Hg8Au3
Alexandria ALEXAlex-ID: agm005688451 · 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_19_spg12
BaHg4 BaAu2 Hg
2023-06-30 23:10:06.871624
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688451).
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 agm005688451
data_agm005688451
_cell_length_a 5.15495
_cell_length_b 9.49860
_cell_length_c 9.39708
_cell_angle_alpha 64.42490
_cell_angle_beta 74.08061
_cell_angle_gamma 74.25520
_cell_volume 392.87203
_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
Ba1 Ba 0.29168 0.69946 0.71718 1.00000
Ba2 Ba 0.70832 0.30054 0.28282 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.13511 0.16242 0.56736 1.00000
Hg2 Hg 0.86489 0.83758 0.43264 1.00000
Hg3 Hg 0.85918 0.43000 0.85163 1.00000
Hg4 Hg 0.14082 0.57000 0.14837 1.00000
Hg5 Hg 0.50014 0.67851 0.32121 1.00000
Hg6 Hg 0.49986 0.32149 0.67879 1.00000
Hg7 Hg 0.33823 0.02082 0.30271 1.00000
Hg8 Hg 0.66177 0.97918 0.69729 1.00000
Au1 Au 0.00000 0.50000 0.50000 1.00000
Au2 Au 0.65445 0.70266 0.98844 1.00000
Au3 Au 0.34555 0.29734 0.01156 1.00000
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