Ba15Hg4
Alexandria ALEXAlex-ID: agm073026428 · 空间群: I-43d (#220)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B15_2_spg220
Ba2Hg Ba
2024-10-20 11:58:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073026428).
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 agm073026428
data_agm073026428
_cell_length_a 13.32391
_cell_length_b 13.32391
_cell_length_c 13.32391
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1820.84559
_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 0.90245 0.92413 0.72434 1.00000
Ba2 Ba 0.25000 0.12500 0.87500 1.00000
Ba3 Ba 0.57587 0.47832 0.80021 1.00000
Ba4 Ba 0.47832 0.80021 0.57587 1.00000
Ba5 Ba 0.17811 0.77566 0.69979 1.00000
Ba6 Ba 0.52168 0.82189 0.09755 1.00000
Ba7 Ba 0.59755 0.32189 0.02168 1.00000
Ba8 Ba 0.30021 0.97832 0.07587 1.00000
Ba9 Ba 0.82189 0.09755 0.52168 1.00000
Ba10 Ba 0.32189 0.02168 0.59755 1.00000
Ba11 Ba 0.72434 0.90245 0.92413 1.00000
Ba12 Ba 0.40245 0.22434 0.42413 1.00000
Ba13 Ba 0.12500 0.87500 0.25000 1.00000
Ba14 Ba 0.92413 0.72434 0.90245 1.00000
Ba15 Ba 0.37500 0.62500 0.75000 1.00000
Ba16 Ba 0.19979 0.27566 0.67811 1.00000
Ba17 Ba 0.27566 0.67811 0.19979 1.00000
Ba18 Ba 0.67811 0.19979 0.27566 1.00000
Ba19 Ba 0.42413 0.40245 0.22434 1.00000
Ba20 Ba 0.87500 0.25000 0.12500 1.00000
Ba21 Ba 0.77566 0.69979 0.17811 1.00000
Ba22 Ba 0.69979 0.17811 0.77566 1.00000
Ba23 Ba 0.07587 0.30021 0.97832 1.00000
Ba24 Ba 0.02168 0.59755 0.32189 1.00000
Ba25 Ba 0.22434 0.42413 0.40245 1.00000
Ba26 Ba 0.80021 0.57587 0.47832 1.00000
Ba27 Ba 0.09755 0.52168 0.82189 1.00000
Ba28 Ba 0.75000 0.37500 0.62500 1.00000
Ba29 Ba 0.97832 0.07587 0.30021 1.00000
Ba30 Ba 0.62500 0.75000 0.37500 1.00000
Hg1 Hg 0.58119 0.58119 0.58119 1.00000
Hg2 Hg 0.91881 0.50000 0.00000 1.00000
Hg3 Hg 0.08119 0.08119 0.08119 1.00000
Hg4 Hg 0.00000 0.41881 0.50000 1.00000
Hg5 Hg 0.00000 0.91881 0.50000 1.00000
Hg6 Hg 0.41881 0.50000 0.00000 1.00000
Hg7 Hg 0.50000 0.00000 0.41881 1.00000
Hg8 Hg 0.50000 0.00000 0.91881 1.00000
