InH6F12
Alexandria ALEXAlex-ID: agm007347772 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C12_704_spg2
HF8 InF3 HF
2024-05-29 10:46:23.241286
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007347772).
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 agm007347772
data_agm007347772
_cell_length_a 4.99822
_cell_length_b 7.69521
_cell_length_c 6.60607
_cell_angle_alpha 97.24807
_cell_angle_beta 88.55692
_cell_angle_gamma 105.45954
_cell_volume 242.92564
_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
In1 In 0.00000 0.00000 0.00000 1.00000
H1 H 0.48992 0.98979 0.22292 1.00000
H2 H 0.31886 0.59031 0.32977 1.00000
H3 H 0.15610 0.38503 0.12757 1.00000
H4 H 0.51008 0.01021 0.77708 1.00000
H5 H 0.68114 0.40969 0.67023 1.00000
H6 H 0.84390 0.61497 0.87243 1.00000
F1 F 0.67748 0.93039 0.20903 1.00000
F2 F 0.29948 0.04726 0.23040 1.00000
F3 F 0.01018 0.72044 0.94423 1.00000
F4 F 0.32252 0.06961 0.79097 1.00000
F5 F 0.70052 0.95274 0.76960 1.00000
F6 F 0.98982 0.27956 0.05577 1.00000
F7 F 0.71462 0.29725 0.50514 1.00000
F8 F 0.95661 0.70184 0.45206 1.00000
F9 F 0.35946 0.51005 0.20188 1.00000
F10 F 0.28538 0.70275 0.49486 1.00000
F11 F 0.04339 0.29816 0.54794 1.00000
F12 F 0.64054 0.48995 0.79812 1.00000
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