KP4H7
Alexandria ALEXAlex-ID: agm007335576 · 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
AB4C7_951_spg1
KPH2 PH3 K3P7
2024-03-16 02:29:31.110210
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007335576).
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 agm007335576
data_agm007335576
_cell_length_a 5.63167
_cell_length_b 6.79564
_cell_length_c 7.39357
_cell_angle_alpha 80.67677
_cell_angle_beta 72.90150
_cell_angle_gamma 53.79929
_cell_volume 218.21644
_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 0.29401 0.81251 0.81018 1.00000
P1 P 0.61061 0.62275 0.19352 1.00000
P2 P 0.01500 0.36650 0.70544 1.00000
P3 P 0.44933 0.29211 0.70850 1.00000
P4 P 0.76273 0.85213 0.21538 1.00000
H1 H 0.38021 0.34232 0.90552 1.00000
H2 H 0.83385 0.77628 0.39582 1.00000
H3 H 0.46422 0.06213 0.28952 1.00000
H4 H 0.64906 0.03216 0.73854 1.00000
H5 H 0.55113 0.55879 0.38820 1.00000
H6 H 0.90977 0.40396 0.14634 1.00000
H7 H 0.08008 0.37836 0.50303 1.00000
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