AsH7F12
Alexandria ALEXAlex-ID: agm006567385 · 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
AB7C12_10_spg5
AsH7F12
2024-02-29 01:42:59.720441
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006567385).
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 agm006567385
data_agm006567385
_cell_length_a 7.85551
_cell_length_b 7.85551
_cell_length_c 5.32366
_cell_angle_alpha 75.00383
_cell_angle_beta 75.00383
_cell_angle_gamma 45.75141
_cell_volume 225.85265
_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
As1 As 0.99845 0.00155 0.50000 1.00000
H1 H 0.81424 0.82653 0.34390 1.00000
H2 H 0.17347 0.18576 0.65610 1.00000
H3 H 0.71985 0.73541 0.13626 1.00000
H4 H 0.26459 0.28015 0.86374 1.00000
H5 H 0.63233 0.63975 0.91429 1.00000
H6 H 0.36025 0.36767 0.08571 1.00000
H7 H 0.49899 0.50101 0.00000 1.00000
F1 F 0.92149 0.92390 0.28217 1.00000
F2 F 0.07610 0.07851 0.71783 1.00000
F3 F 0.57304 0.57468 0.84568 1.00000
F4 F 0.42532 0.42696 0.15432 1.00000
F5 F 0.71200 0.72522 0.95209 1.00000
F6 F 0.27478 0.28800 0.04791 1.00000
F7 F 0.86793 0.27649 0.30666 1.00000
F8 F 0.72351 0.13207 0.69334 1.00000
F9 F 0.12897 0.72678 0.69369 1.00000
F10 F 0.27322 0.87103 0.30631 1.00000
F11 F 0.74029 0.75882 0.36636 1.00000
F12 F 0.24118 0.25971 0.63364 1.00000
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