K2P2H5
Alexandria ALEXAlex-ID: agm007136736 · 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
A2B2C5_2238_spg1
KPH6 KPH2
2025-01-15 18:34:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007136736).
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 agm007136736
data_agm007136736
_cell_length_a 4.48153
_cell_length_b 7.55099
_cell_length_c 9.95486
_cell_angle_alpha 96.44721
_cell_angle_beta 75.91591
_cell_angle_gamma 89.07074
_cell_volume 324.34802
_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 0.39613 0.92993 0.24413 1.00000
K2 K 0.62769 0.19602 0.75891 1.00000
K3 K 0.89988 0.43174 0.23629 1.00000
K4 K 0.11019 0.69908 0.75442 1.00000
P1 P 0.00874 0.05478 0.99864 1.00000
P2 P 0.49553 0.56725 0.99773 1.00000
P3 P 0.76414 0.82300 0.49899 1.00000
P4 P 0.32153 0.31141 0.49590 1.00000
H1 H 0.93808 0.23396 0.97615 1.00000
H2 H 0.79117 0.61583 0.01902 1.00000
H3 H 0.30434 0.10482 0.01889 1.00000
H4 H 0.43019 0.74639 0.97322 1.00000
H5 H 0.44531 0.87847 0.52229 1.00000
H6 H 0.18073 0.34468 0.66952 1.00000
H7 H 0.36218 0.28295 0.32271 1.00000
H8 H 0.68537 0.64223 0.52021 1.00000
H9 H 0.10692 0.17369 0.49868 1.00000
H10 H 0.13188 0.46379 0.49432 1.00000
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