Na2Hg5F12
Alexandria ALEXAlex-ID: agm005642769 · 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
A2B5C12_37_spg12
NaHgF3 HgF2
2023-06-23 06:24:05.657088
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642769).
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 agm005642769
data_agm005642769
_cell_length_a 6.18886
_cell_length_b 7.28779
_cell_length_c 7.59637
_cell_angle_alpha 104.49581
_cell_angle_beta 90.00002
_cell_angle_gamma 115.12567
_cell_volume 298.10989
_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
Na1 Na 0.76294 0.00000 0.00000 1.00000
Na2 Na 0.23706 1.00000 1.00000 1.00000
Hg1 Hg 0.31147 0.62294 0.64918 1.00000
Hg2 Hg 0.31251 0.62502 0.16393 1.00000
Hg3 Hg 0.00000 0.00000 0.50000 1.00000
Hg4 Hg 0.68749 0.37498 0.83607 1.00000
Hg5 Hg 0.68853 0.37706 0.35082 1.00000
F1 F 0.98934 0.97869 0.22122 1.00000
F2 F 0.08591 0.64548 0.89719 1.00000
F3 F 0.55957 0.64548 0.89719 1.00000
F4 F 0.09889 0.68227 0.43200 1.00000
F5 F 0.58338 0.68227 0.43200 1.00000
F6 F 0.50956 0.01912 0.79467 1.00000
F7 F 0.49044 0.98088 0.20533 1.00000
F8 F 0.90111 0.31773 0.56800 1.00000
F9 F 0.41662 0.31773 0.56800 1.00000
F10 F 0.91409 0.35452 0.10281 1.00000
F11 F 0.44043 0.35452 0.10281 1.00000
F12 F 0.01066 0.02131 0.77878 1.00000
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