B6P2H14N2O19
Alexandria ALEXAlex-ID: agm005229843 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C6D14E19_1_spg2
PH6NO4 B(HO)3 B5H4NO8 BPO4 N2
2023-06-10 07:50:39.353178
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229843).
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 agm005229843
data_agm005229843
_cell_length_a 4.51968
_cell_length_b 9.83077
_cell_length_c 10.89434
_cell_angle_alpha 87.73300
_cell_angle_beta 81.47265
_cell_angle_gamma 80.56251
_cell_volume 472.16899
_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
B1 B 0.13455 0.69945 0.26801 1.00000
B2 B 0.86545 0.30055 0.73199 1.00000
B3 B 0.83886 0.69965 0.48140 1.00000
B4 B 0.16114 0.30035 0.51860 1.00000
B5 B 0.81950 0.91053 0.35822 1.00000
B6 B 0.18050 0.08947 0.64178 1.00000
P1 P 0.70100 0.64618 0.12724 1.00000
P2 P 0.29900 0.35382 0.87276 1.00000
H1 H 0.15319 0.22619 0.11868 1.00000
H2 H 0.84681 0.77381 0.88132 1.00000
H3 H 0.17327 0.46211 0.40101 1.00000
H4 H 0.82673 0.53789 0.59899 1.00000
H5 H 0.84082 0.32447 0.18464 1.00000
H6 H 0.15918 0.67553 0.81536 1.00000
H7 H 0.44452 0.91205 0.58451 1.00000
H8 H 0.55548 0.08795 0.41549 1.00000
H9 H 0.91198 0.16005 0.23912 1.00000
H10 H 0.08802 0.83995 0.76088 1.00000
H11 H 0.12268 0.27906 0.26922 1.00000
H12 H 0.87732 0.72094 0.73078 1.00000
H13 H 0.72833 0.47017 0.00288 1.00000
H14 H 0.27167 0.52983 0.99712 1.00000
N1 N 0.00862 0.24499 0.20348 1.00000
N2 N 0.99138 0.75501 0.79652 1.00000
O1 O 0.47178 0.67049 0.24859 1.00000
O2 O 0.52822 0.32951 0.75141 1.00000
O3 O 0.68700 0.48829 0.09251 1.00000
O4 O 0.31300 0.51171 0.90749 1.00000
O5 O 0.02585 0.63052 0.16618 1.00000
O6 O 0.97415 0.36948 0.83382 1.00000
O7 O 0.64524 0.74214 0.02101 1.00000
O8 O 0.35476 0.25786 0.97899 1.00000
O9 O 0.02572 0.84602 0.26781 1.00000
O10 O 0.97428 0.15398 0.73219 1.00000
O11 O 0.03794 0.63164 0.38849 1.00000
O12 O 0.96206 0.36836 0.61151 1.00000
O13 O 0.24902 0.36058 0.40635 1.00000
O14 O 0.75098 0.63942 0.59365 1.00000
O15 O 0.29083 0.95189 0.65405 1.00000
O16 O 0.70917 0.04811 0.34595 1.00000
O17 O 0.72050 0.83944 0.46783 1.00000
O18 O 0.27950 0.16056 0.53217 1.00000
O19 O 0.00000 0.00000 0.00000 1.00000
