CrH2F6
Alexandria ALEXAlex-ID: agm005685342 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1186_spg15
CrF4 HF
2023-07-07 07:56:51.311159
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005685342).
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 agm005685342
data_agm005685342
_cell_length_a 4.86341
_cell_length_b 7.02288
_cell_length_c 7.02288
_cell_angle_alpha 80.20623
_cell_angle_beta 94.09131
_cell_angle_gamma 94.09129
_cell_volume 235.34109
_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
Cr1 Cr 0.25000 0.90122 0.09878 1.00000
Cr2 Cr 0.75000 0.09878 0.90122 1.00000
H1 H 0.19225 0.34616 0.37483 1.00000
H2 H 0.30775 0.62517 0.65384 1.00000
H3 H 0.80775 0.65384 0.62517 1.00000
H4 H 0.69225 0.37483 0.34616 1.00000
F1 F 0.37694 0.30680 0.41484 1.00000
F2 F 0.12306 0.58516 0.69320 1.00000
F3 F 0.62306 0.69320 0.58516 1.00000
F4 F 0.87694 0.41484 0.30680 1.00000
F5 F 0.86413 0.11294 0.66909 1.00000
F6 F 0.63587 0.33091 0.88706 1.00000
F7 F 0.13587 0.88706 0.33091 1.00000
F8 F 0.36413 0.66909 0.11294 1.00000
F9 F 0.10662 0.16040 0.02313 1.00000
F10 F 0.39338 0.97687 0.83960 1.00000
F11 F 0.89338 0.83960 0.97687 1.00000
F12 F 0.60662 0.02313 0.16040 1.00000
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