Cs7H4F4
Alexandria ALEXAlex-ID: agm005580901 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B4C7_0_spg139
CsH6F CsH CsF
2023-06-08 17:14:21.208185
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005580901).
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 agm005580901
data_agm005580901
_cell_length_a 7.77354
_cell_length_b 11.44197
_cell_length_c 11.44197
_cell_angle_alpha 83.37376
_cell_angle_beta 70.14176
_cell_angle_gamma 70.14176
_cell_volume 900.26651
_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
Cs1 Cs 0.50000 0.64240 0.35760 1.00000
Cs2 Cs 0.50000 0.35760 0.64240 1.00000
Cs3 Cs 0.14240 0.35760 0.35760 1.00000
Cs4 Cs 0.85760 0.64240 0.64240 1.00000
Cs5 Cs 0.74703 1.00000 0.00000 1.00000
Cs6 Cs 0.25297 0.00000 1.00000 1.00000
Cs7 Cs 0.71262 0.57477 0.00000 1.00000
Cs8 Cs 0.28738 0.42523 1.00000 1.00000
Cs9 Cs 0.28738 1.00000 0.42523 1.00000
Cs10 Cs 0.71262 0.00000 0.57477 1.00000
Cs11 Cs 0.00000 0.26959 0.73041 1.00000
Cs12 Cs 1.00000 0.73041 0.26959 1.00000
Cs13 Cs 0.26959 0.73041 0.73041 1.00000
Cs14 Cs 0.73041 0.26959 0.26959 1.00000
H1 H 0.88288 0.23423 0.00000 1.00000
H2 H 0.11712 0.76577 1.00000 1.00000
H3 H 0.11712 1.00000 0.76577 1.00000
H4 H 0.88288 0.00000 0.23423 1.00000
H5 H 0.50000 0.83392 0.16608 1.00000
H6 H 0.50000 0.16608 0.83392 1.00000
H7 H 0.33392 0.16608 0.16608 1.00000
H8 H 0.66608 0.83392 0.83392 1.00000
F1 F 0.10720 0.78560 0.50000 1.00000
F2 F 0.39280 0.21440 0.50000 1.00000
F3 F 0.39280 0.50000 0.21440 1.00000
F4 F 0.10720 0.50000 0.78560 1.00000
F5 F 0.89280 0.50000 0.21440 1.00000
F6 F 0.60720 0.50000 0.78560 1.00000
F7 F 0.60720 0.78560 0.50000 1.00000
F8 F 0.89280 0.21440 0.50000 1.00000
