Y2SiO5
Alexandria ALEXAlex-ID: agm005231128 · 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_743_spg14
Y2SiO5
2022-12-13 05:18:14.089792
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005231128).
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 agm005231128
data_agm005231128
_cell_length_a 6.92879
_cell_length_b 6.83960
_cell_length_c 10.72618
_cell_angle_alpha 90.00000
_cell_angle_beta 122.41903
_cell_angle_gamma 90.00000
_cell_volume 429.09410
_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 0.37081 0.23225 0.49640 1.00000
Y2 Y 0.12919 0.73225 0.50360 1.00000
Y3 Y 0.62919 0.76775 0.50360 1.00000
Y4 Y 0.87081 0.26775 0.49640 1.00000
Y5 Y 0.21922 0.55205 0.84239 1.00000
Y6 Y 0.28078 0.05205 0.15761 1.00000
Y7 Y 0.78078 0.44795 0.15761 1.00000
Y8 Y 0.71922 0.94795 0.84239 1.00000
Si1 Si 0.66600 0.47890 0.78432 1.00000
Si2 Si 0.83400 0.97890 0.21568 1.00000
Si3 Si 0.33400 0.52110 0.21568 1.00000
Si4 Si 0.16600 0.02110 0.78432 1.00000
O1 O 0.46229 0.92506 0.60251 1.00000
O2 O 0.03771 0.42506 0.39749 1.00000
O3 O 0.53771 0.07494 0.39749 1.00000
O4 O 0.96229 0.57494 0.60251 1.00000
O5 O 0.10096 0.00375 0.91056 1.00000
O6 O 0.39904 0.50375 0.08944 1.00000
O7 O 0.89904 0.99625 0.08944 1.00000
O8 O 0.60096 0.49625 0.91056 1.00000
O9 O 0.20718 0.24669 0.75178 1.00000
O10 O 0.29282 0.74669 0.24822 1.00000
O11 O 0.79282 0.75331 0.24822 1.00000
O12 O 0.70718 0.25331 0.75178 1.00000
O13 O 0.45226 0.54079 0.61585 1.00000
O14 O 0.04774 0.04079 0.38415 1.00000
O15 O 0.54774 0.45921 0.38415 1.00000
O16 O 0.95226 0.95921 0.61585 1.00000
O17 O 0.62960 0.14018 0.17119 1.00000
O18 O 0.87040 0.64018 0.82881 1.00000
O19 O 0.37040 0.85982 0.82881 1.00000
O20 O 0.12960 0.35982 0.17119 1.00000
