KPO3F
Alexandria ALEXAlex-ID: agm005028481 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_513_spg15
K2P2O5F2 KO12 P2O3F4 P2O5
2022-07-26 10:51:59.371912
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005028481).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005028481
data_agm005028481
_cell_length_a 4.72058
_cell_length_b 7.55168
_cell_length_c 7.06325
_cell_angle_alpha 57.68491
_cell_angle_beta 80.03559
_cell_angle_gamma 71.11380
_cell_volume 201.33917
_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 0.25000 0.35465 0.29071 1.00000
K2 K 0.75000 0.64535 0.70929 1.00000
P1 P 0.75000 0.03881 0.92239 1.00000
P2 P 0.25000 0.96119 0.07761 1.00000
O1 O 0.51969 0.88857 0.93587 1.00000
O2 O 0.98031 0.17556 0.93587 1.00000
O3 O 0.75000 0.16727 0.66546 1.00000
O4 O 0.48031 0.11143 0.06413 1.00000
O5 O 0.01969 0.82444 0.06413 1.00000
O6 O 0.25000 0.83273 0.33454 1.00000
F1 F 0.25000 0.57619 0.84761 1.00000
F2 F 0.75000 0.42381 0.15239 1.00000
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