Si(ClF)2
Alexandria ALEXAlex-ID: agm073402665 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_5932_spg1
SiCl4 SiF4
2025-02-06 21:29:51.697724
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073402665).
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
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# CIF generated by HEAS from Alexandria entry agm073402665
data_agm073402665
_cell_length_a 5.14444
_cell_length_b 6.96323
_cell_length_c 15.39322
_cell_angle_alpha 110.38007
_cell_angle_beta 90.26750
_cell_angle_gamma 122.06767
_cell_volume 425.37595
_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
Si1 Si 0.47369 0.04894 0.43097 1.00000
Si2 Si 0.98792 0.97573 0.09592 1.00000
Si3 Si 0.83745 0.97535 0.75939 1.00000
Cl1 Cl 0.82597 0.26874 0.55011 1.00000
Cl2 Cl 0.03921 0.26700 0.20509 1.00000
Cl3 Cl 0.83736 0.71503 0.78869 1.00000
Cl4 Cl 0.07715 0.77530 0.44697 1.00000
Cl5 Cl 0.99638 0.73856 0.14046 1.00000
Cl6 Cl 0.85169 0.23294 0.87604 1.00000
F1 F 0.66211 0.82880 0.02035 1.00000
F2 F 0.13337 0.10968 0.71696 1.00000
F3 F 0.39834 0.21653 0.40224 1.00000
F4 F 0.26414 0.07692 0.04253 1.00000
F5 F 0.52804 0.84250 0.67892 1.00000
F6 F 0.58718 0.92798 0.34536 1.00000
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