K2(PH3)3
Alexandria ALEXAlex-ID: agm006201528 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1564_spg1
KPH2 KPH6 PH3
2024-02-23 04:04:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201528).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006201528
data_agm006201528
_cell_length_a 4.87875
_cell_length_b 6.15191
_cell_length_c 9.14757
_cell_angle_alpha 110.95619
_cell_angle_beta 89.45089
_cell_angle_gamma 87.03703
_cell_volume 255.93256
_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 0.56290 0.02294 0.17565 1.00000
K2 K 0.13179 0.20584 0.79289 1.00000
P1 P 0.65234 0.10076 0.53798 1.00000
P2 P 0.07588 0.78179 0.94278 1.00000
P3 P 0.13087 0.50785 0.36631 1.00000
H1 H 0.44926 0.93111 0.51110 1.00000
H2 H 0.95038 0.69604 0.36080 1.00000
H3 H 0.54833 0.48322 0.10403 1.00000
H4 H 0.92932 0.76656 0.80466 1.00000
H5 H 0.44880 0.28695 0.55730 1.00000
H6 H 0.67713 0.49167 0.05959 1.00000
H7 H 0.91663 0.38032 0.40085 1.00000
H8 H 0.33601 0.72398 0.85894 1.00000
H9 H 0.19036 0.62097 0.52713 1.00000
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