In2ClF
Alexandria ALEXAlex-ID: agm005603495 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8115_spg62
InCl In InF2
2023-07-12 04:56:14.864857
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603495).
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 agm005603495
data_agm005603495
_cell_length_a 4.14033
_cell_length_b 8.80194
_cell_length_c 11.88542
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00001
_cell_angle_gamma 90.00006
_cell_volume 433.13987
_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
In1 In 0.75000 0.19208 0.52903 1.00000
In2 In 0.25000 0.30792 0.02903 1.00000
In3 In 0.25000 0.80792 0.47097 1.00000
In4 In 0.75000 0.69208 0.97097 1.00000
In5 In 0.75000 0.54864 0.29167 1.00000
In6 In 0.25000 0.95136 0.79167 1.00000
In7 In 0.25000 0.45136 0.70833 1.00000
In8 In 0.75000 0.04864 0.20833 1.00000
Cl1 Cl 0.75000 0.70575 0.67742 1.00000
Cl2 Cl 0.25000 0.79425 0.17742 1.00000
Cl3 Cl 0.25000 0.29425 0.32258 1.00000
Cl4 Cl 0.75000 0.20575 0.82258 1.00000
F1 F 0.75000 0.97544 0.40369 1.00000
F2 F 0.25000 0.52456 0.90369 1.00000
F3 F 0.25000 0.02456 0.59631 1.00000
F4 F 0.75000 0.47544 0.09631 1.00000
获取直接链接