KHg(PH3)2
Alexandria ALEXAlex-ID: agm004946728 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1217_spg63
KPH6 KPH2 Hg PH3
2022-07-23 14:05:05.099795
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004946728).
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 agm004946728
data_agm004946728
_cell_length_a 7.13643
_cell_length_b 7.13643
_cell_length_c 6.14884
_cell_angle_alpha 89.97785
_cell_angle_beta 89.97785
_cell_angle_gamma 89.56929
_cell_volume 313.14376
_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 0.20745 0.79255 0.25000 1.00000
K2 K 0.79255 0.20745 0.75000 1.00000
Hg1 Hg 0.56855 0.43145 0.25000 1.00000
Hg2 Hg 0.43145 0.56855 0.75000 1.00000
P1 P 0.26136 0.11673 0.74811 1.00000
P2 P 0.88327 0.73864 0.75189 1.00000
P3 P 0.73864 0.88327 0.25189 1.00000
P4 P 0.11673 0.26136 0.24811 1.00000
H1 H 0.91737 0.30710 0.24678 1.00000
H2 H 0.69290 0.08263 0.25322 1.00000
H3 H 0.08263 0.69290 0.75322 1.00000
H4 H 0.30710 0.91737 0.74678 1.00000
H5 H 0.15927 0.39367 0.07649 1.00000
H6 H 0.60633 0.84073 0.42351 1.00000
H7 H 0.84073 0.60633 0.92351 1.00000
H8 H 0.39367 0.15927 0.57649 1.00000
H9 H 0.15765 0.39426 0.41946 1.00000
H10 H 0.60574 0.84235 0.08054 1.00000
H11 H 0.84235 0.60574 0.58054 1.00000
H12 H 0.39426 0.15765 0.91946 1.00000
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