K4PH
Alexandria ALEXAlex-ID: agm007355251 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_19_spg141
K5P4 K KH
2025-01-14 17:59:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007355251).
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 agm007355251
data_agm007355251
_cell_length_a 8.60900
_cell_length_b 8.60900
_cell_length_c 8.60900
_cell_angle_alpha 107.88932
_cell_angle_beta 107.88932
_cell_angle_gamma 112.68358
_cell_volume 490.01077
_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 0.36510 0.04644 0.31867 1.00000
K2 K 0.72777 0.04644 0.68133 1.00000
K3 K 0.29644 0.11510 0.81867 1.00000
K4 K 0.29644 0.47777 0.18133 1.00000
K5 K 0.88490 0.70356 0.18133 1.00000
K6 K 0.95356 0.63490 0.68133 1.00000
K7 K 0.52223 0.70356 0.81867 1.00000
K8 K 0.95356 0.27223 0.31867 1.00000
P1 P 0.25000 0.75000 0.50000 1.00000
P2 P 0.00000 0.00000 0.00000 1.00000
H1 H 0.75000 0.25000 0.50000 1.00000
H2 H 0.50000 0.50000 0.00000 1.00000
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