H5IO6
Alexandria ALEXAlex-ID: agm005286388 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_3_spg1
I2O5 O2 H2O
2024-10-19 02:51:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286388).
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 agm005286388
data_agm005286388
_cell_length_a 5.47405
_cell_length_b 18.86421
_cell_length_c 4.92146
_cell_angle_alpha 89.18345
_cell_angle_beta 106.34083
_cell_angle_gamma 90.13361
_cell_volume 487.62847
_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
H1 H 0.14788 0.50866 0.79459 1.00000
H2 H 0.76902 0.96171 0.10516 1.00000
H3 H 0.68292 0.44185 0.49577 1.00000
H4 H 0.36878 0.00688 0.69632 1.00000
H5 H 0.84829 0.50010 0.16334 1.00000
H6 H 0.26216 0.89233 0.53552 1.00000
H7 H 0.25143 0.38584 0.94163 1.00000
H8 H 0.64933 0.01759 0.30759 1.00000
H9 H 0.33799 0.56569 0.47692 1.00000
H10 H 0.18812 0.06265 0.02483 1.00000
H11 H 0.99755 0.68223 0.39609 1.00000
H12 H 0.89508 0.82848 0.04018 1.00000
H13 H 0.88620 0.30851 0.56005 1.00000
H14 H 0.40661 0.19900 0.07051 1.00000
H15 H 0.36931 0.68732 0.75099 1.00000
H16 H 0.89139 0.13416 0.48183 1.00000
H17 H 0.87674 0.72260 0.78120 1.00000
H18 H 0.57662 0.79784 0.19912 1.00000
H19 H 0.08648 0.28229 0.21219 1.00000
H20 H 0.61047 0.22595 0.72256 1.00000
I1 I 0.13724 0.62240 0.02848 1.00000
I2 I 0.73700 0.88621 0.57315 1.00000
I3 I 0.78728 0.37754 0.95587 1.00000
I4 I 0.33877 0.12701 0.47139 1.00000
O1 O 0.18862 0.55808 0.74378 1.00000
O2 O 0.65828 0.96554 0.23942 1.00000
O3 O 0.80607 0.44959 0.23024 1.00000
O4 O 0.33562 0.05576 0.75788 1.00000
O5 O 0.87608 0.57364 0.09412 1.00000
O6 O 0.42227 0.92101 0.63093 1.00000
O7 O 0.08921 0.41712 0.87659 1.00000
O8 O 0.62778 0.09178 0.39934 1.00000
O9 O 0.40574 0.57670 0.31172 1.00000
O10 O 0.90452 0.94928 0.83284 1.00000
O11 O 0.59875 0.43730 0.65400 1.00000
O12 O 0.11694 0.06849 0.19049 1.00000
O13 O 0.11333 0.69831 0.28122 1.00000
O14 O 0.78079 0.80974 0.85881 1.00000
O15 O 0.81026 0.29654 0.71920 1.00000
O16 O 0.32194 0.20821 0.22344 1.00000
O17 O 0.40841 0.67998 0.95749 1.00000
O18 O 0.98907 0.85623 0.42386 1.00000
O19 O 0.50191 0.34077 0.01752 1.00000
O20 O 0.04704 0.16621 0.54914 1.00000
O21 O 0.90688 0.67497 0.71017 1.00000
O22 O 0.49476 0.82440 0.32087 1.00000
O23 O 0.00731 0.32386 0.27636 1.00000
O24 O 0.53038 0.18285 0.78626 1.00000
