KP(HO)4
Alexandria ALEXAlex-ID: agm005289728 · 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
ABC4D4_30_spg122
K2PHO4 KP(HO2)2 PH3 H2O
2023-05-08 02:21:25.895156
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289728).
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 agm005289728
data_agm005289728
_cell_length_a 7.05885
_cell_length_b 7.05885
_cell_length_c 7.05885
_cell_angle_alpha 105.49292
_cell_angle_beta 105.49292
_cell_angle_gamma 117.75950
_cell_volume 266.45171
_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
H1 H 0.64639 0.97350 0.01156 1.00000
H2 H 0.96194 0.63484 0.98844 1.00000
H3 H 0.36516 0.35361 0.32710 1.00000
H4 H 0.28806 0.77650 0.17290 1.00000
H5 H 0.02650 0.03806 0.67290 1.00000
H6 H 0.60361 0.11516 0.82710 1.00000
H7 H 0.22350 0.39639 0.51156 1.00000
H8 H 0.88484 0.71194 0.48844 1.00000
O1 O 0.80827 0.05266 0.13044 1.00000
O2 O 0.92222 0.67783 0.86956 1.00000
O3 O 0.32217 0.19173 0.24439 1.00000
O4 O 0.32778 0.69734 0.25561 1.00000
O5 O 0.94734 0.07778 0.75561 1.00000
O6 O 0.44173 0.07217 0.74439 1.00000
O7 O 0.30266 0.55827 0.63044 1.00000
O8 O 0.92783 0.67222 0.36956 1.00000
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