K3Al3Si3AgClO12
Alexandria ALEXAlex-ID: agm010318280 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D3E3F12_0_spg9
AgCl KAlSiO4
2024-07-22 13:38:43.514682
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010318280).
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 agm010318280
data_agm010318280
_cell_length_a 9.27922
_cell_length_b 9.27922
_cell_length_c 9.27235
_cell_angle_alpha 89.99843
_cell_angle_beta 89.99840
_cell_angle_gamma 89.82933
_cell_volume 798.38221
_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 0.67724 0.17717 0.81897 1.00000
K2 K 0.82243 0.32166 0.32074 1.00000
K3 K 0.17717 0.67724 0.31897 1.00000
K4 K 0.17805 0.32275 0.67471 1.00000
K5 K 0.32166 0.82242 0.82074 1.00000
K6 K 0.32276 0.17805 0.17471 1.00000
Al1 Al 0.50365 0.50106 0.24696 1.00000
Al2 Al 0.75062 0.99490 0.49695 1.00000
Al3 Al 0.99982 0.25020 0.99391 1.00000
Al4 Al 0.99490 0.75062 0.99695 1.00000
Al5 Al 0.25020 0.99982 0.49391 1.00000
Al6 Al 0.50107 0.50365 0.74696 1.00000
Si1 Si 0.50326 0.74915 0.49833 1.00000
Si2 Si 0.74915 0.50326 0.99834 1.00000
Si3 Si 0.99663 0.00063 0.74688 1.00000
Si4 Si 0.00063 0.99663 0.24688 1.00000
Si5 Si 0.24980 0.50017 0.99385 1.00000
Si6 Si 0.50017 0.24980 0.49385 1.00000
Ag1 Ag 0.68656 0.81364 0.18666 1.00000
Ag2 Ag 0.81363 0.68658 0.68667 1.00000
Cl1 Cl 0.53049 0.96991 0.02915 1.00000
Cl2 Cl 0.96991 0.53050 0.52917 1.00000
O1 O 0.53913 0.66298 0.64977 1.00000
O2 O 0.53067 0.34007 0.34493 1.00000
O3 O 0.64680 0.84217 0.45249 1.00000
O4 O 0.63998 0.14673 0.52615 1.00000
O5 O 0.66299 0.53913 0.14977 1.00000
O6 O 0.64066 0.46291 0.86667 1.00000
O7 O 0.84217 0.64680 0.95249 1.00000
O8 O 0.85105 0.36214 0.02879 1.00000
O9 O 0.84789 0.96243 0.65802 1.00000
O10 O 0.86785 0.03504 0.35534 1.00000
O11 O 0.96243 0.84788 0.15802 1.00000
O12 O 0.96864 0.15194 0.83476 1.00000
O13 O 0.03504 0.86785 0.85534 1.00000
O14 O 0.02619 0.13673 0.14294 1.00000
O15 O 0.15194 0.96863 0.33476 1.00000
O16 O 0.13673 0.02619 0.64294 1.00000
O17 O 0.14673 0.63998 0.02615 1.00000
O18 O 0.15832 0.35101 0.97051 1.00000
O19 O 0.34007 0.53067 0.84493 1.00000
O20 O 0.35361 0.47557 0.13452 1.00000
O21 O 0.36214 0.85105 0.52879 1.00000
O22 O 0.35101 0.15832 0.47050 1.00000
O23 O 0.46291 0.64066 0.36666 1.00000
O24 O 0.47557 0.35361 0.63452 1.00000
