Al3Hg(BO3)4
Alexandria ALEXAlex-ID: agm004707229 · 空间群: R32 (#155)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_5_spg155
Hg3(BO3)2 HgB4O7 HgO5 Al4B2O9
2022-07-03 10:31:24.079630
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004707229).
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 agm004707229
data_agm004707229
_cell_length_a 5.95178
_cell_length_b 5.95178
_cell_length_c 5.95178
_cell_angle_alpha 104.21588
_cell_angle_beta 104.21588
_cell_angle_gamma 104.21588
_cell_volume 187.32922
_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
Al1 Al 0.55819 0.44181 0.00000 1.00000
Al2 Al 0.44181 0.00000 0.55819 1.00000
Al3 Al 0.00000 0.55819 0.44181 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
B1 B 0.94442 0.05558 0.50000 1.00000
B2 B 0.05558 0.50000 0.94442 1.00000
B3 B 0.50000 0.94442 0.05558 1.00000
B4 B 0.50000 0.50000 0.50000 1.00000
O1 O 0.50000 0.35220 0.64780 1.00000
O2 O 0.90817 0.50000 0.09183 1.00000
O3 O 0.09183 0.90817 0.50000 1.00000
O4 O 0.50000 0.09183 0.90817 1.00000
O5 O 0.37938 0.96833 0.22533 1.00000
O6 O 0.22533 0.37938 0.96833 1.00000
O7 O 0.96833 0.22533 0.37938 1.00000
O8 O 0.62062 0.77467 0.03167 1.00000
O9 O 0.03167 0.62062 0.77467 1.00000
O10 O 0.77467 0.03167 0.62062 1.00000
O11 O 0.64780 0.50000 0.35220 1.00000
O12 O 0.35220 0.64780 0.50000 1.00000
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