K2Au(IO3)5
Alexandria ALEXAlex-ID: agm005277722 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5D15_35_spg36
K2Au(IO3)5
2024-10-07 00:30:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005277722).
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 agm005277722
data_agm005277722
_cell_length_a 8.33173
_cell_length_b 8.33173
_cell_length_c 11.87152
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.76558
_cell_volume 824.02005
_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 0.99693 0.46812 0.42910 1.00000
K2 K 0.53188 0.00307 0.42910 1.00000
K3 K 0.00307 0.53188 0.92910 1.00000
K4 K 0.46812 0.99693 0.92910 1.00000
Au1 Au 0.99336 0.00664 0.31683 1.00000
Au2 Au 0.00664 0.99336 0.81683 1.00000
I1 I 0.50350 0.49650 0.44256 1.00000
I2 I 0.49650 0.50350 0.94256 1.00000
I3 I 0.76540 0.23460 0.15538 1.00000
I4 I 0.23460 0.76540 0.65538 1.00000
I5 I 0.26067 0.73933 0.20971 1.00000
I6 I 0.73933 0.26067 0.70971 1.00000
I7 I 0.27792 0.23561 0.18835 1.00000
I8 I 0.76439 0.72208 0.18835 1.00000
I9 I 0.72208 0.76439 0.68835 1.00000
I10 I 0.23561 0.27792 0.68835 1.00000
O1 O 0.64225 0.35775 0.51117 1.00000
O2 O 0.35775 0.64225 0.01117 1.00000
O3 O 0.31502 0.44616 0.51672 1.00000
O4 O 0.55384 0.68498 0.51672 1.00000
O5 O 0.68498 0.55384 0.01672 1.00000
O6 O 0.44616 0.31502 0.01672 1.00000
O7 O 0.96512 0.27696 0.10019 1.00000
O8 O 0.72304 0.03488 0.10019 1.00000
O9 O 0.03488 0.72304 0.60019 1.00000
O10 O 0.27696 0.96512 0.60019 1.00000
O11 O 0.82210 0.17790 0.30738 1.00000
O12 O 0.17790 0.82210 0.80738 1.00000
O13 O 0.23076 0.53531 0.26304 1.00000
O14 O 0.46469 0.76924 0.26304 1.00000
O15 O 0.76924 0.46469 0.76304 1.00000
O16 O 0.53531 0.23076 0.76304 1.00000
O17 O 0.16300 0.83700 0.33929 1.00000
O18 O 0.83700 0.16300 0.83929 1.00000
O19 O 0.28340 0.03472 0.12738 1.00000
O20 O 0.96528 0.71660 0.12738 1.00000
O21 O 0.71660 0.96528 0.62738 1.00000
O22 O 0.03472 0.28340 0.62738 1.00000
O23 O 0.46665 0.24559 0.26694 1.00000
O24 O 0.75441 0.53335 0.26694 1.00000
O25 O 0.53335 0.75441 0.76694 1.00000
O26 O 0.24559 0.46665 0.76694 1.00000
O27 O 0.16183 0.18261 0.32449 1.00000
O28 O 0.81739 0.83817 0.32449 1.00000
O29 O 0.83817 0.81739 0.82449 1.00000
O30 O 0.18261 0.16183 0.82449 1.00000
