BaH8(IO6)2
Alexandria ALEXAlex-ID: agm005227775 · 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
AB2C8D12_16_spg15
Ba(IO3)2 H2O BaO10 I2O5
2024-10-05 11:54:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227775).
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 agm005227775
data_agm005227775
_cell_length_a 7.65461
_cell_length_b 7.65461
_cell_length_c 9.55978
_cell_angle_alpha 86.06029
_cell_angle_beta 86.06029
_cell_angle_gamma 63.74522
_cell_volume 500.70467
_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
Ba1 Ba 0.55885 0.44115 0.25000 1.00000
Ba2 Ba 0.44115 0.55885 0.75000 1.00000
H1 H 0.58666 0.18192 0.99592 1.00000
H2 H 0.81808 0.41334 0.50408 1.00000
H3 H 0.41334 0.81808 0.00408 1.00000
H4 H 0.18192 0.58666 0.49592 1.00000
H5 H 0.77908 0.21285 0.96654 1.00000
H6 H 0.78715 0.22092 0.53346 1.00000
H7 H 0.22092 0.78715 0.03346 1.00000
H8 H 0.21285 0.77908 0.46654 1.00000
H9 H 0.04468 0.55271 0.28315 1.00000
H10 H 0.44729 0.95532 0.21685 1.00000
H11 H 0.95532 0.44729 0.71685 1.00000
H12 H 0.55271 0.04468 0.78315 1.00000
H13 H 0.12482 0.12185 0.89363 1.00000
H14 H 0.87815 0.87518 0.60637 1.00000
H15 H 0.87518 0.87815 0.10637 1.00000
H16 H 0.12185 0.12482 0.39363 1.00000
I1 I 0.10930 0.31648 0.10279 1.00000
I2 I 0.68352 0.89070 0.39721 1.00000
I3 I 0.89070 0.68352 0.89721 1.00000
I4 I 0.31648 0.10930 0.60279 1.00000
O1 O 0.63505 0.28067 0.97408 1.00000
O2 O 0.71933 0.36495 0.52592 1.00000
O3 O 0.36495 0.71933 0.02592 1.00000
O4 O 0.28067 0.63505 0.47408 1.00000
O5 O 0.15747 0.45972 0.93230 1.00000
O6 O 0.54028 0.84253 0.56770 1.00000
O7 O 0.84253 0.54028 0.06770 1.00000
O8 O 0.45972 0.15747 0.43230 1.00000
O9 O 0.99349 0.24140 0.25192 1.00000
O10 O 0.75860 0.00651 0.24808 1.00000
O11 O 0.00651 0.75860 0.74808 1.00000
O12 O 0.24140 0.99349 0.75192 1.00000
O13 O 0.16211 0.49007 0.21579 1.00000
O14 O 0.50993 0.83789 0.28421 1.00000
O15 O 0.83789 0.50993 0.78421 1.00000
O16 O 0.49007 0.16211 0.71579 1.00000
O17 O 0.03990 0.16384 0.98272 1.00000
O18 O 0.83616 0.96010 0.51728 1.00000
O19 O 0.96010 0.83616 0.01728 1.00000
O20 O 0.16384 0.03990 0.48272 1.00000
O21 O 0.36527 0.14271 0.10226 1.00000
O22 O 0.85729 0.63473 0.39774 1.00000
O23 O 0.63473 0.85729 0.89774 1.00000
O24 O 0.14271 0.36527 0.60226 1.00000
