K(PCl4)2
Alexandria ALEXAlex-ID: agm003523950 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_346_spg12
PCl5 PCl3 KCl
2022-04-25 19:08:15.297347
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003523950).
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
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# CIF generated by HEAS from Alexandria entry agm003523950
data_agm003523950
_cell_length_a 8.00747
_cell_length_b 7.49143
_cell_length_c 7.49143
_cell_angle_alpha 93.08975
_cell_angle_beta 79.73863
_cell_angle_gamma 79.73863
_cell_volume 433.42544
_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 0.00000 0.00000 0.00000 1.00000
P1 P 0.65712 0.75589 0.75589 1.00000
P2 P 0.34288 0.24411 0.24411 1.00000
Cl1 Cl 0.19324 0.36004 0.05524 1.00000
Cl2 Cl 0.80676 0.94476 0.63996 1.00000
Cl3 Cl 0.32987 0.77494 0.77494 1.00000
Cl4 Cl 0.67013 0.22506 0.22506 1.00000
Cl5 Cl 0.19324 0.05524 0.36004 1.00000
Cl6 Cl 0.80676 0.63996 0.94476 1.00000
Cl7 Cl 0.72115 0.55159 0.55159 1.00000
Cl8 Cl 0.27885 0.44841 0.44841 1.00000
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