K9Zr2In2Si8Br3O26
Alexandria ALEXAlex-ID: agm010216952 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3D8E9F26_0_spg12
K2ZrSi2O7 K2Zr(SiO3)3 K5In3(SiO3)7 In2O3 KBr
2025-02-18 08:40:01.428036
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010216952).
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 agm010216952
data_agm010216952
_cell_length_a 10.26331
_cell_length_b 10.26331
_cell_length_c 9.61840
_cell_angle_alpha 81.37429
_cell_angle_beta 98.62571
_cell_angle_gamma 65.06133
_cell_volume 882.23944
_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 0.05997 0.63991 0.11239 1.00000
K2 K 0.36009 0.94003 0.11239 1.00000
K3 K 0.94003 0.36009 0.88761 1.00000
K4 K 0.63991 0.05997 0.88761 1.00000
K5 K 0.07964 0.92036 0.34816 1.00000
K6 K 0.92036 0.07964 0.65184 1.00000
K7 K 0.61131 0.61131 0.50000 1.00000
K8 K 0.38869 0.38869 0.50000 1.00000
K9 K 0.50000 0.50000 0.00000 1.00000
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
Zr2 Zr 0.50000 0.00000 0.50000 1.00000
In1 In 0.68933 0.68933 0.00000 1.00000
In2 In 0.31067 0.31067 0.00000 1.00000
Si1 Si 0.64361 0.16591 0.27283 1.00000
Si2 Si 0.83409 0.35639 0.27283 1.00000
Si3 Si 0.35639 0.83409 0.72717 1.00000
Si4 Si 0.16591 0.64361 0.72717 1.00000
Si5 Si 0.73371 0.84741 0.27498 1.00000
Si6 Si 0.15259 0.26629 0.27498 1.00000
Si7 Si 0.26629 0.15259 0.72502 1.00000
Si8 Si 0.84741 0.73371 0.72502 1.00000
Br1 Br 0.64754 0.35246 0.74930 1.00000
Br2 Br 0.35246 0.64754 0.25070 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
O1 O 0.89250 0.70146 0.33769 1.00000
O2 O 0.29854 0.10750 0.33769 1.00000
O3 O 0.10750 0.29854 0.66231 1.00000
O4 O 0.70146 0.89250 0.66231 1.00000
O5 O 0.76543 0.99577 0.27109 1.00000
O6 O 0.00423 0.23457 0.27109 1.00000
O7 O 0.23457 0.00423 0.72891 1.00000
O8 O 0.99577 0.76543 0.72891 1.00000
O9 O 0.66391 0.85365 0.10599 1.00000
O10 O 0.14635 0.33609 0.10599 1.00000
O11 O 0.33609 0.14635 0.89401 1.00000
O12 O 0.85365 0.66391 0.89401 1.00000
O13 O 0.52444 0.24192 0.11527 1.00000
O14 O 0.75808 0.47556 0.11527 1.00000
O15 O 0.47556 0.75808 0.88473 1.00000
O16 O 0.24192 0.52444 0.88473 1.00000
O17 O 0.60483 0.86591 0.36366 1.00000
O18 O 0.13409 0.39517 0.36366 1.00000
O19 O 0.39517 0.13409 0.63634 1.00000
O20 O 0.86591 0.60483 0.63634 1.00000
O21 O 0.74332 0.25668 0.29545 1.00000
O22 O 0.25668 0.74332 0.70455 1.00000
O23 O 0.56896 0.15680 0.40897 1.00000
O24 O 0.84320 0.43104 0.40897 1.00000
O25 O 0.43104 0.84320 0.59103 1.00000
O26 O 0.15680 0.56896 0.59103 1.00000
