BaMg2Hg
Alexandria ALEXAlex-ID: agm005692250 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_547_spg62
Ba(Mg2Hg)2 BaMgHg Ba2Mg17
2023-07-12 06:59:39.013869
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692250).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005692250
data_agm005692250
_cell_length_a 6.35089
_cell_length_b 8.36585
_cell_length_c 18.38092
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 976.58961
_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 0.46333 0.25000 0.13836 1.00000
Ba2 Ba 0.96333 0.75000 0.36164 1.00000
Ba3 Ba 0.53667 0.75000 0.86164 1.00000
Ba4 Ba 0.03667 0.25000 0.63836 1.00000
Ba5 Ba 0.75373 0.25000 0.39500 1.00000
Ba6 Ba 0.25373 0.75000 0.10500 1.00000
Ba7 Ba 0.24627 0.75000 0.60500 1.00000
Ba8 Ba 0.74627 0.25000 0.89500 1.00000
Mg1 Mg 0.95420 0.05961 0.21190 1.00000
Mg2 Mg 0.45420 0.94039 0.28810 1.00000
Mg3 Mg 0.04580 0.55961 0.78810 1.00000
Mg4 Mg 0.54580 0.44039 0.71190 1.00000
Mg5 Mg 0.04580 0.94038 0.78810 1.00000
Mg6 Mg 0.54580 0.05962 0.71190 1.00000
Mg7 Mg 0.95420 0.44039 0.21190 1.00000
Mg8 Mg 0.45420 0.55961 0.28810 1.00000
Mg9 Mg 0.76255 0.55938 0.03817 1.00000
Mg10 Mg 0.26255 0.44062 0.46183 1.00000
Mg11 Mg 0.23745 0.05938 0.96183 1.00000
Mg12 Mg 0.73745 0.94062 0.53817 1.00000
Mg13 Mg 0.23745 0.44062 0.96183 1.00000
Mg14 Mg 0.73745 0.55938 0.53817 1.00000
Mg15 Mg 0.76255 0.94062 0.03817 1.00000
Mg16 Mg 0.26255 0.05938 0.46183 1.00000
Hg1 Hg 0.24364 0.25000 0.31509 1.00000
Hg2 Hg 0.74364 0.75000 0.18491 1.00000
Hg3 Hg 0.75636 0.75000 0.68491 1.00000
Hg4 Hg 0.25636 0.25000 0.81509 1.00000
Hg5 Hg 0.96747 0.25000 0.06925 1.00000
Hg6 Hg 0.46747 0.75000 0.43075 1.00000
Hg7 Hg 0.03253 0.75000 0.93075 1.00000
Hg8 Hg 0.53253 0.25000 0.56925 1.00000
