CsAlF4
Alexandria ALEXAlex-ID: agm005754041 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2925_spg63
CsAlF4
2023-07-28 06:30:29.556065
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754041).
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 agm005754041
data_agm005754041
_cell_length_a 3.81219
_cell_length_b 5.99308
_cell_length_c 9.06431
_cell_angle_alpha 90.00002
_cell_angle_beta 102.13909
_cell_angle_gamma 90.00000
_cell_volume 202.45966
_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 0.80614 0.78110 0.61227 1.00000
Cs2 Cs 0.19386 0.28110 0.38773 1.00000
Al1 Al 0.56588 0.78032 0.13175 1.00000
Al2 Al 0.43412 0.28032 0.86825 1.00000
F1 F 0.94113 0.27974 0.88226 1.00000
F2 F 0.05887 0.77974 0.11774 1.00000
F3 F 0.49935 0.02839 0.99869 1.00000
F4 F 0.50065 0.52839 0.00131 1.00000
F5 F 0.64083 0.57931 0.28167 1.00000
F6 F 0.35917 0.07931 0.71833 1.00000
F7 F 0.63981 0.98455 0.27963 1.00000
F8 F 0.36019 0.48455 0.72037 1.00000
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