MnZn2H24(IO2)6
Alexandria ALEXAlex-ID: agm006307635 · 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
AB2C6D12E24_1_spg148
MnH4(IO)2 H2O ZnI2
2024-11-05 10:39:33.160985
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006307635).
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 agm006307635
data_agm006307635
_cell_length_a 9.21270
_cell_length_b 9.24539
_cell_length_c 9.23819
_cell_angle_alpha 70.11455
_cell_angle_beta 70.04668
_cell_angle_gamma 70.20907
_cell_volume 673.12890
_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
Mn1 Mn 0.00168 0.99754 0.99337 1.00000
Zn1 Zn 0.70283 0.69839 0.69813 1.00000
Zn2 Zn 0.29746 0.29929 0.29562 1.00000
H1 H 0.62987 0.82075 0.95681 1.00000
H2 H 0.96654 0.62553 0.80682 1.00000
H3 H 0.82413 0.95530 0.61480 1.00000
H4 H 0.38369 0.18610 0.03643 1.00000
H5 H 0.04201 0.38402 0.17102 1.00000
H6 H 0.18330 0.03859 0.36692 1.00000
H7 H 0.48858 0.90645 0.87109 1.00000
H8 H 0.87614 0.48837 0.90165 1.00000
H9 H 0.91368 0.86690 0.47605 1.00000
H10 H 0.51748 0.08937 0.13076 1.00000
H11 H 0.13452 0.52033 0.07972 1.00000
H12 H 0.08912 0.12744 0.50560 1.00000
H13 H 0.80784 0.63024 0.40665 1.00000
H14 H 0.41490 0.79703 0.63950 1.00000
H15 H 0.63666 0.40631 0.82138 1.00000
H16 H 0.18064 0.36648 0.58489 1.00000
H17 H 0.59000 0.17933 0.37895 1.00000
H18 H 0.36983 0.58818 0.19339 1.00000
H19 H 0.81825 0.46535 0.53954 1.00000
H20 H 0.51109 0.92291 0.51644 1.00000
H21 H 0.51616 0.51655 0.93415 1.00000
H22 H 0.06659 0.48607 0.47530 1.00000
H23 H 0.44790 0.17439 0.53787 1.00000
H24 H 0.53493 0.45422 0.18092 1.00000
I1 I 0.73833 0.84502 0.15966 1.00000
I2 I 0.16064 0.74403 0.83237 1.00000
I3 I 0.83680 0.17093 0.72451 1.00000
I4 I 0.26788 0.16637 0.82743 1.00000
I5 I 0.82882 0.27254 0.15962 1.00000
I6 I 0.16203 0.84186 0.25068 1.00000
O1 O 0.57553 0.80910 0.88701 1.00000
O2 O 0.89610 0.56900 0.79935 1.00000
O3 O 0.81339 0.88534 0.56061 1.00000
O4 O 0.43661 0.19198 0.11031 1.00000
O5 O 0.11679 0.43480 0.17892 1.00000
O6 O 0.18961 0.11116 0.42143 1.00000
O7 O 0.84079 0.57060 0.50690 1.00000
O8 O 0.52269 0.81115 0.57780 1.00000
O9 O 0.58061 0.51747 0.82398 1.00000
O10 O 0.17740 0.42208 0.47355 1.00000
O11 O 0.48281 0.15880 0.42912 1.00000
O12 O 0.42739 0.48633 0.16297 1.00000
