AlCl2F
Alexandria ALEXAlex-ID: agm005704901 · 空间群: Pnna (#52)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7706_spg52
AlCl3 AlF3
2023-07-12 01:54:11.379301
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005704901).
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 agm005704901
data_agm005704901
_cell_length_a 4.87542
_cell_length_b 6.86077
_cell_length_c 15.86285
_cell_angle_alpha 90.00511
_cell_angle_beta 89.99972
_cell_angle_gamma 90.02886
_cell_volume 530.59846
_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
Al1 Al 0.00042 0.25015 0.32544 1.00000
Al2 Al 0.99958 0.74985 0.67456 1.00000
Al3 Al 0.50042 0.24987 0.17445 1.00000
Al4 Al 0.49958 0.75013 0.82555 1.00000
Cl1 Cl 0.32709 0.01126 0.11338 1.00000
Cl2 Cl 0.67291 0.98874 0.88662 1.00000
Cl3 Cl 0.82742 0.48874 0.38651 1.00000
Cl4 Cl 0.17258 0.51126 0.61349 1.00000
Cl5 Cl 0.32622 0.51175 0.88677 1.00000
Cl6 Cl 0.67378 0.48825 0.11323 1.00000
Cl7 Cl 0.82655 0.98824 0.61333 1.00000
Cl8 Cl 0.17345 0.01176 0.38667 1.00000
F1 F 0.74953 0.66769 0.75008 1.00000
F2 F 0.25047 0.33231 0.24992 1.00000
F3 F 0.24964 0.83231 0.75002 1.00000
F4 F 0.75036 0.16769 0.24998 1.00000
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