K4As2PbF14
Alexandria ALEXAlex-ID: agm020039313 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D14_14_spg2
KPbF3 K2AsF5 KAsF6
2024-12-31 04:42:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020039313).
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 agm020039313
data_agm020039313
_cell_length_a 6.86355
_cell_length_b 7.48339
_cell_length_c 7.82982
_cell_angle_alpha 91.77553
_cell_angle_beta 91.30985
_cell_angle_gamma 114.09715
_cell_volume 366.65946
_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 0.29185 0.55837 0.13315 1.00000
K2 K 0.84396 0.74768 0.41173 1.00000
K3 K 0.70815 0.44163 0.86685 1.00000
K4 K 0.15604 0.25232 0.58827 1.00000
As1 As 0.36109 0.78395 0.66636 1.00000
As2 As 0.63891 0.21605 0.33364 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
F1 F 0.91841 0.38552 0.33256 1.00000
F2 F 0.29641 0.11567 0.87950 1.00000
F3 F 0.41107 0.65665 0.48143 1.00000
F4 F 0.70359 0.88433 0.12050 1.00000
F5 F 0.96178 0.25652 0.93418 1.00000
F6 F 0.26367 0.92181 0.50436 1.00000
F7 F 0.03822 0.74348 0.06582 1.00000
F8 F 0.85900 0.86467 0.76280 1.00000
F9 F 0.08159 0.61448 0.66744 1.00000
F10 F 0.14100 0.13533 0.23720 1.00000
F11 F 0.40186 0.57827 0.79912 1.00000
F12 F 0.59814 0.42173 0.20088 1.00000
F13 F 0.73633 0.07819 0.49564 1.00000
F14 F 0.58893 0.34335 0.51857 1.00000
