CsAsF4
Alexandria ALEXAlex-ID: agm078582425 · 空间群: Pbcm (#57)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_520_spg14
CsAsF4
2025-01-09 10:17:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078582425).
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 agm078582425
data_agm078582425
_cell_length_a 5.04544
_cell_length_b 6.49007
_cell_length_c 15.73317
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 515.18658
_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 0.22474 0.25000 0.09443 1.00000
Cs2 Cs 0.77526 0.75000 0.90557 1.00000
Cs3 Cs 0.22474 0.75000 0.40557 1.00000
Cs4 Cs 0.77526 0.25000 0.59443 1.00000
As1 As 0.35089 0.75000 0.66953 1.00000
As2 As 0.64911 0.25000 0.33047 1.00000
As3 As 0.35089 0.25000 0.83047 1.00000
As4 As 0.64911 0.75000 0.16953 1.00000
F1 F 0.26710 0.54556 0.58891 1.00000
F2 F 0.73290 0.45444 0.41109 1.00000
F3 F 0.73290 0.04556 0.41109 1.00000
F4 F 0.26710 0.95444 0.58891 1.00000
F5 F 0.26710 0.45444 0.91109 1.00000
F6 F 0.73290 0.54556 0.08891 1.00000
F7 F 0.73290 0.95444 0.08891 1.00000
F8 F 0.26710 0.04556 0.91109 1.00000
F9 F 0.48318 0.50000 0.25000 1.00000
F10 F 0.51682 0.50000 0.75000 1.00000
F11 F 0.51682 0.00000 0.75000 1.00000
F12 F 0.48318 0.00000 0.25000 1.00000
F13 F 0.31630 0.75000 0.12858 1.00000
F14 F 0.68370 0.25000 0.87142 1.00000
F15 F 0.31630 0.25000 0.37142 1.00000
F16 F 0.68370 0.75000 0.62858 1.00000
