K2ClF5
Alexandria ALEXAlex-ID: agm005995839 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_1169_spg14
KClF4 KF
2023-09-08 16:40:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005995839).
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 agm005995839
data_agm005995839
_cell_length_a 7.60379
_cell_length_b 8.38275
_cell_length_c 10.78223
_cell_angle_alpha 89.99999
_cell_angle_beta 108.19060
_cell_angle_gamma 90.00002
_cell_volume 652.91837
_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
K1 K 0.71593 0.86832 0.00609 1.00000
K2 K 0.21593 0.63168 0.00609 1.00000
K3 K 0.58509 0.89459 0.34185 1.00000
K4 K 0.08509 0.60541 0.34185 1.00000
K5 K 0.91491 0.39459 0.65815 1.00000
K6 K 0.41491 0.10541 0.65815 1.00000
K7 K 0.78407 0.36832 0.99391 1.00000
K8 K 0.28407 0.13168 0.99391 1.00000
Cl1 Cl 0.61995 0.47720 0.29146 1.00000
Cl2 Cl 0.11995 0.02280 0.29146 1.00000
Cl3 Cl 0.88005 0.97720 0.70854 1.00000
Cl4 Cl 0.38005 0.52280 0.70854 1.00000
F1 F 0.98659 0.11552 0.14105 1.00000
F2 F 0.94141 0.63173 0.10055 1.00000
F3 F 0.48659 0.38448 0.14105 1.00000
F4 F 0.44141 0.86827 0.10055 1.00000
F5 F 0.91490 0.90559 0.29587 1.00000
F6 F 0.32016 0.13874 0.29116 1.00000
F7 F 0.41490 0.59441 0.29587 1.00000
F8 F 0.76489 0.58397 0.44215 1.00000
F9 F 0.82016 0.36126 0.29116 1.00000
F10 F 0.26489 0.91603 0.44215 1.00000
F11 F 0.73511 0.08397 0.55785 1.00000
F12 F 0.17984 0.63874 0.70884 1.00000
F13 F 0.23511 0.41603 0.55785 1.00000
F14 F 0.58510 0.40559 0.70413 1.00000
F15 F 0.67984 0.86126 0.70884 1.00000
F16 F 0.08510 0.09441 0.70413 1.00000
F17 F 0.55859 0.13173 0.89945 1.00000
F18 F 0.51341 0.61552 0.85895 1.00000
F19 F 0.05859 0.36827 0.89945 1.00000
F20 F 0.01341 0.88448 0.85895 1.00000
