K2GdF5
Alexandria ALEXAlex-ID: agm005228994 · 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
AB2C5_36_spg62
K2GdF5
2022-12-13 03:32:58.703697
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228994).
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 agm005228994
data_agm005228994
_cell_length_a 6.72079
_cell_length_b 7.44635
_cell_length_c 11.00112
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 550.55483
_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 0.46920 0.50290 0.67126 1.00000
K2 K 0.03080 0.99710 0.17126 1.00000
K3 K 0.53080 0.00290 0.32874 1.00000
K4 K 0.96920 0.49710 0.82874 1.00000
K5 K 0.53080 0.49710 0.32874 1.00000
K6 K 0.96920 0.00290 0.82874 1.00000
K7 K 0.46920 0.99710 0.67126 1.00000
K8 K 0.03080 0.50290 0.17126 1.00000
Gd1 Gd 0.93537 0.75000 0.50256 1.00000
Gd2 Gd 0.56463 0.75000 0.00256 1.00000
Gd3 Gd 0.06463 0.25000 0.49744 1.00000
Gd4 Gd 0.43537 0.25000 0.99744 1.00000
F1 F 0.60173 0.75000 0.51220 1.00000
F2 F 0.89827 0.75000 0.01220 1.00000
F3 F 0.39827 0.25000 0.48780 1.00000
F4 F 0.10173 0.25000 0.98780 1.00000
F5 F 0.14710 0.53396 0.42162 1.00000
F6 F 0.35290 0.96604 0.92162 1.00000
F7 F 0.85290 0.03396 0.57838 1.00000
F8 F 0.64710 0.46604 0.07838 1.00000
F9 F 0.85290 0.46604 0.57838 1.00000
F10 F 0.64710 0.03396 0.07838 1.00000
F11 F 0.14710 0.96604 0.42162 1.00000
F12 F 0.35290 0.53396 0.92162 1.00000
F13 F 0.13175 0.75000 0.66795 1.00000
F14 F 0.36825 0.75000 0.16795 1.00000
F15 F 0.86825 0.25000 0.33205 1.00000
F16 F 0.63175 0.25000 0.83205 1.00000
F17 F 0.83625 0.75000 0.30606 1.00000
F18 F 0.66375 0.75000 0.80606 1.00000
F19 F 0.16375 0.25000 0.69394 1.00000
F20 F 0.33625 0.25000 0.19394 1.00000
