KInBP2H3O10
Alexandria ALEXAlex-ID: agm006332045 · 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
B(HO)3 KInP2O7
2024-12-03 06:29:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006332045).
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 agm006332045
data_agm006332045
_cell_length_a 6.96019
_cell_length_b 6.96019
_cell_length_c 9.75799
_cell_angle_alpha 70.49800
_cell_angle_beta 109.50200
_cell_angle_gamma 102.93210
_cell_volume 416.66290
_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 0.86723 0.86723 0.25000 1.00000
K2 K 0.13277 0.13277 0.75000 1.00000
In1 In 0.50000 0.00000 0.50000 1.00000
In2 In 0.00000 0.50000 0.00000 1.00000
B1 B 0.46309 0.46309 0.25000 1.00000
B2 B 0.53691 0.53691 0.75000 1.00000
P1 P 0.30195 0.83989 0.17711 1.00000
P2 P 0.83989 0.30195 0.32289 1.00000
P3 P 0.69805 0.16011 0.82289 1.00000
P4 P 0.16011 0.69805 0.67711 1.00000
H1 H 0.00000 0.50000 0.50000 1.00000
H2 H 0.50000 0.00000 0.00000 1.00000
H3 H 0.34356 0.29177 0.09424 1.00000
H4 H 0.29177 0.34356 0.40576 1.00000
H5 H 0.70823 0.65644 0.59424 1.00000
H6 H 0.65644 0.70823 0.90576 1.00000
O1 O 0.97286 0.61042 0.56348 1.00000
O2 O 0.61042 0.97286 0.93652 1.00000
O3 O 0.58410 0.68087 0.60995 1.00000
O4 O 0.68087 0.58410 0.89005 1.00000
O5 O 0.41590 0.31913 0.39005 1.00000
O6 O 0.31913 0.41590 0.10995 1.00000
O7 O 0.45684 0.67672 0.24180 1.00000
O8 O 0.67672 0.45684 0.25820 1.00000
O9 O 0.54316 0.32328 0.75820 1.00000
O10 O 0.32328 0.54316 0.74180 1.00000
O11 O 0.28748 0.91005 0.30601 1.00000
O12 O 0.91005 0.28748 0.19399 1.00000
O13 O 0.71252 0.08995 0.69399 1.00000
O14 O 0.08995 0.71252 0.80601 1.00000
O15 O 0.08534 0.74776 0.10021 1.00000
O16 O 0.74776 0.08534 0.39979 1.00000
O17 O 0.91466 0.25224 0.89979 1.00000
O18 O 0.25224 0.91466 0.60021 1.00000
O19 O 0.38958 0.02714 0.06348 1.00000
O20 O 0.02714 0.38958 0.43652 1.00000
