AlHg2O2F5
Alexandria ALEXAlex-ID: agm005240642 · 空间群: I4cm (#108)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_28_spg108
Hg4OF6 HgO5 Hg3(OF)2 AlF3
2023-05-08 08:06:52.430149
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005240642).
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
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# CIF generated by HEAS from Alexandria entry agm005240642
data_agm005240642
_cell_length_a 7.06889
_cell_length_b 7.06889
_cell_length_c 7.06889
_cell_angle_alpha 113.70210
_cell_angle_beta 113.70210
_cell_angle_gamma 101.30533
_cell_volume 267.85604
_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 0.72383 0.72383 0.00000 1.00000
Al2 Al 0.22383 0.22383 0.00000 1.00000
Hg1 Hg 0.31486 0.81486 0.16056 1.00000
Hg2 Hg 0.65429 0.15429 0.83944 1.00000
Hg3 Hg 0.15429 0.31486 0.50000 1.00000
Hg4 Hg 0.81486 0.65429 0.50000 1.00000
O1 O 0.13155 0.63155 0.76071 1.00000
O2 O 0.87084 0.37084 0.23929 1.00000
O3 O 0.37084 0.13155 0.50000 1.00000
O4 O 0.63155 0.87084 0.50000 1.00000
F1 F 0.52478 0.52478 0.00000 1.00000
F2 F 0.02478 0.02478 0.00000 1.00000
F3 F 0.52809 0.75658 0.77420 1.00000
F4 F 0.98239 0.75390 0.22580 1.00000
F5 F 0.48239 0.25658 0.22849 1.00000
F6 F 0.02809 0.25390 0.77151 1.00000
F7 F 0.75390 0.52809 0.77151 1.00000
F8 F 0.75658 0.98239 0.22849 1.00000
F9 F 0.25390 0.48239 0.22580 1.00000
F10 F 0.25658 0.02809 0.77420 1.00000
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