KGaBP2H3O10
Alexandria ALEXAlex-ID: agm006332006 · 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
ABCD2E3F10_1_spg15
KB6P(H2O7)2 KP(HO2)2 B(HO)3 GaPO4
2025-02-27 07:29:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006332006).
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 agm006332006
data_agm006332006
_cell_length_a 6.88570
_cell_length_b 6.88570
_cell_length_c 9.38383
_cell_angle_alpha 69.57528
_cell_angle_beta 110.42472
_cell_angle_gamma 105.72284
_cell_volume 385.05094
_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 0.86790 0.86790 0.75000 1.00000
K2 K 0.13210 0.13210 0.25000 1.00000
Ga1 Ga 0.00000 0.50000 0.50000 1.00000
Ga2 Ga 0.50000 0.00000 0.00000 1.00000
B1 B 0.45380 0.45380 0.75000 1.00000
B2 B 0.54620 0.54620 0.25000 1.00000
P1 P 0.82616 0.30094 0.81337 1.00000
P2 P 0.30094 0.82616 0.68663 1.00000
P3 P 0.17384 0.69906 0.18663 1.00000
P4 P 0.69906 0.17384 0.31337 1.00000
H1 H 0.50000 0.00000 0.50000 1.00000
H2 H 0.00000 0.50000 0.00000 1.00000
H3 H 0.29337 0.30765 0.91990 1.00000
H4 H 0.30765 0.29337 0.58010 1.00000
H5 H 0.69235 0.70663 0.41990 1.00000
H6 H 0.70663 0.69235 0.08010 1.00000
O1 O 0.61270 0.97897 0.43430 1.00000
O2 O 0.97897 0.61270 0.06570 1.00000
O3 O 0.70828 0.58505 0.39563 1.00000
O4 O 0.58505 0.70828 0.10437 1.00000
O5 O 0.29172 0.41495 0.60437 1.00000
O6 O 0.41495 0.29172 0.89563 1.00000
O7 O 0.66479 0.45693 0.74372 1.00000
O8 O 0.45693 0.66479 0.75628 1.00000
O9 O 0.33521 0.54307 0.25628 1.00000
O10 O 0.54307 0.33521 0.24372 1.00000
O11 O 0.89697 0.28847 0.67944 1.00000
O12 O 0.28847 0.89697 0.82056 1.00000
O13 O 0.10303 0.71153 0.32056 1.00000
O14 O 0.71153 0.10303 0.17944 1.00000
O15 O 0.72149 0.07928 0.89329 1.00000
O16 O 0.07928 0.72149 0.60671 1.00000
O17 O 0.27851 0.92072 0.10671 1.00000
O18 O 0.92072 0.27851 0.39329 1.00000
O19 O 0.02103 0.38730 0.93430 1.00000
O20 O 0.38730 0.02103 0.56570 1.00000
