KPO4
Alexandria ALEXAlex-ID: agm005289538 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_739_spg122
K3P5O14 KO12 KPO3
2023-05-05 07:25:40.825737
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289538).
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 agm005289538
data_agm005289538
_cell_length_a 6.81059
_cell_length_b 6.81059
_cell_length_c 6.81059
_cell_angle_alpha 105.24901
_cell_angle_beta 105.24901
_cell_angle_gamma 118.29237
_cell_volume 238.79930
_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 0.50000 0.50000 0.00000 1.00000
K2 K 0.75000 0.25000 0.50000 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
P2 P 0.25000 0.75000 0.50000 1.00000
O1 O 0.08379 0.03380 0.81257 1.00000
O2 O 0.02877 0.71620 0.54999 1.00000
O3 O 0.22123 0.27122 0.18743 1.00000
O4 O 0.16621 0.47878 0.45001 1.00000
O5 O 0.72878 0.91621 0.95001 1.00000
O6 O 0.28380 0.83379 0.31257 1.00000
O7 O 0.96620 0.77877 0.04999 1.00000
O8 O 0.52122 0.97123 0.68743 1.00000
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