Y2SiO5
Alexandria ALEXAlex-ID: agm005230135 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_10_spg14
Y2SiO5
2022-12-13 04:09:52.546917
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005230135).
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 agm005230135
data_agm005230135
_cell_length_a 6.92045
_cell_length_b 6.76059
_cell_length_c 9.15690
_cell_angle_alpha 74.06035
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 411.94550
_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
Y1 Y 0.63931 0.94219 0.87400 1.00000
Y2 Y 0.36069 0.05781 0.12600 1.00000
Y3 Y 0.13931 0.55781 0.12600 1.00000
Y4 Y 0.86069 0.44219 0.87400 1.00000
Y5 Y 0.12462 0.73206 0.47229 1.00000
Y6 Y 0.62462 0.76794 0.52771 1.00000
Y7 Y 0.37538 0.23206 0.47229 1.00000
Y8 Y 0.87538 0.26794 0.52771 1.00000
Si1 Si 0.41051 0.47445 0.79961 1.00000
Si2 Si 0.91051 0.02555 0.20039 1.00000
Si3 Si 0.58949 0.52555 0.20039 1.00000
Si4 Si 0.08949 0.97445 0.79961 1.00000
O1 O 0.88065 0.56066 0.61327 1.00000
O2 O 0.13591 0.01056 0.61548 1.00000
O3 O 0.57085 0.66206 0.79183 1.00000
O4 O 0.71728 0.02010 0.10349 1.00000
O5 O 0.11935 0.43934 0.38673 1.00000
O6 O 0.04968 0.22480 0.12681 1.00000
O7 O 0.38065 0.93934 0.38673 1.00000
O8 O 0.42915 0.33794 0.20817 1.00000
O9 O 0.21728 0.47990 0.89651 1.00000
O10 O 0.28272 0.97990 0.89651 1.00000
O11 O 0.54968 0.27520 0.87319 1.00000
O12 O 0.92915 0.16206 0.79183 1.00000
O13 O 0.61935 0.06066 0.61327 1.00000
O14 O 0.95032 0.77520 0.87319 1.00000
O15 O 0.07085 0.83794 0.20817 1.00000
O16 O 0.36409 0.51056 0.61548 1.00000
O17 O 0.63591 0.48944 0.38452 1.00000
O18 O 0.78272 0.52010 0.10349 1.00000
O19 O 0.86409 0.98944 0.38452 1.00000
O20 O 0.45032 0.72480 0.12681 1.00000
