CaH6F12
Alexandria ALEXAlex-ID: agm007347748 · 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_703_spg2
CaH2F6 HF8 HF
2024-05-14 04:08:45.868321
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007347748).
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 agm007347748
data_agm007347748
_cell_length_a 5.72833
_cell_length_b 6.51891
_cell_length_c 7.64193
_cell_angle_alpha 106.97629
_cell_angle_beta 86.63302
_cell_angle_gamma 113.56066
_cell_volume 249.63348
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
H1 H 0.57607 0.12512 0.21060 1.00000
H2 H 0.15203 0.67333 0.38671 1.00000
H3 H 0.89779 0.65910 0.20913 1.00000
H4 H 0.42393 0.87488 0.78940 1.00000
H5 H 0.84797 0.32667 0.61329 1.00000
H6 H 0.10221 0.34090 0.79087 1.00000
F1 F 0.33642 0.10563 0.20159 1.00000
F2 F 0.75848 0.13350 0.21330 1.00000
F3 F 0.14892 0.33835 0.91344 1.00000
F4 F 0.66358 0.89437 0.79841 1.00000
F5 F 0.24152 0.86650 0.78670 1.00000
F6 F 0.85108 0.66165 0.08656 1.00000
F7 F 0.57979 0.31026 0.62875 1.00000
F8 F 0.38093 0.42566 0.29520 1.00000
F9 F 0.97852 0.66895 0.38546 1.00000
F10 F 0.42021 0.68974 0.37125 1.00000
F11 F 0.61907 0.57434 0.70480 1.00000
F12 F 0.02148 0.33105 0.61454 1.00000
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