Cs2Th(Si2O5)3
Alexandria ALEXAlex-ID: agm020274764 · 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
AB2C6D15_13_spg15
Cs2Th(Si2O5)3
2025-04-01 03:36:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020274764).
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 agm020274764
data_agm020274764
_cell_length_a 10.27977
_cell_length_b 10.27977
_cell_length_c 12.32607
_cell_angle_alpha 53.43429
_cell_angle_beta 126.56571
_cell_angle_gamma 126.59138
_cell_volume 779.31279
_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
Cs1 Cs 0.08616 0.25924 0.49739 1.00000
Cs2 Cs 0.25924 0.08616 0.00261 1.00000
Cs3 Cs 0.91384 0.74076 0.50261 1.00000
Cs4 Cs 0.74076 0.91384 0.99739 1.00000
Th1 Th 0.82024 0.82024 0.75000 1.00000
Th2 Th 0.17976 0.17976 0.25000 1.00000
Si1 Si 0.75539 0.20626 0.13074 1.00000
Si2 Si 0.20626 0.75539 0.36926 1.00000
Si3 Si 0.43327 0.63062 0.21222 1.00000
Si4 Si 0.56673 0.36938 0.78778 1.00000
Si5 Si 0.56967 0.89174 0.35150 1.00000
Si6 Si 0.79374 0.24461 0.63074 1.00000
Si7 Si 0.36938 0.56673 0.71222 1.00000
Si8 Si 0.43033 0.10826 0.64850 1.00000
Si9 Si 0.63062 0.43327 0.28778 1.00000
Si10 Si 0.10826 0.43033 0.85150 1.00000
Si11 Si 0.24461 0.79374 0.86926 1.00000
Si12 Si 0.89174 0.56967 0.14850 1.00000
O1 O 0.37543 0.76616 0.04134 1.00000
O2 O 0.73240 0.52087 0.18270 1.00000
O3 O 0.26760 0.47913 0.81730 1.00000
O4 O 0.39907 0.39907 0.75000 1.00000
O5 O 0.52087 0.73240 0.31730 1.00000
O6 O 0.38098 0.92292 0.78284 1.00000
O7 O 0.60093 0.60093 0.25000 1.00000
O8 O 0.39214 0.86368 0.34656 1.00000
O9 O 0.72578 0.55173 0.75856 1.00000
O10 O 0.60786 0.13632 0.65344 1.00000
O11 O 0.55173 0.72578 0.74144 1.00000
O12 O 0.61902 0.07708 0.21716 1.00000
O13 O 0.92292 0.38098 0.71716 1.00000
O14 O 0.10915 0.87662 0.80646 1.00000
O15 O 0.76616 0.37543 0.45866 1.00000
O16 O 0.23384 0.62457 0.54134 1.00000
O17 O 0.47913 0.26760 0.68270 1.00000
O18 O 0.13632 0.60786 0.84656 1.00000
O19 O 0.73206 0.89834 0.50333 1.00000
O20 O 0.44827 0.27422 0.25856 1.00000
O21 O 0.89085 0.12338 0.19354 1.00000
O22 O 0.89834 0.73206 0.99667 1.00000
O23 O 0.87662 0.10915 0.69354 1.00000
O24 O 0.12338 0.89085 0.30646 1.00000
O25 O 0.10166 0.26794 0.00333 1.00000
O26 O 0.07708 0.61902 0.28284 1.00000
O27 O 0.27422 0.44827 0.24144 1.00000
O28 O 0.26794 0.10166 0.49667 1.00000
O29 O 0.86368 0.39214 0.15344 1.00000
O30 O 0.62457 0.23384 0.95866 1.00000
