Al2Si2H4O9
Alexandria ALEXAlex-ID: agm005273377 · 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
A2B2C4D9_34_spg9
AlHO2 SiO2 H2O
2024-10-05 02:29:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273377).
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 agm005273377
data_agm005273377
_cell_length_a 5.22570
_cell_length_b 5.22570
_cell_length_c 14.55174
_cell_angle_alpha 86.74685
_cell_angle_beta 86.74685
_cell_angle_gamma 120.19761
_cell_volume 341.21959
_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
Al1 Al 0.16542 0.66393 0.26922 1.00000
Al2 Al 0.66393 0.16542 0.76922 1.00000
Al3 Al 0.83659 0.00568 0.27051 1.00000
Al4 Al 0.00568 0.83659 0.77051 1.00000
Si1 Si 0.40976 0.61546 0.46130 1.00000
Si2 Si 0.61546 0.40976 0.96130 1.00000
Si3 Si 0.06815 0.93057 0.46200 1.00000
Si4 Si 0.93057 0.06815 0.96200 1.00000
H1 H 0.67025 0.31043 0.34497 1.00000
H2 H 0.31043 0.67025 0.84497 1.00000
H3 H 0.55347 0.03802 0.14081 1.00000
H4 H 0.03802 0.55347 0.64081 1.00000
H5 H 0.25380 0.36859 0.14711 1.00000
H6 H 0.36859 0.25380 0.64711 1.00000
H7 H 0.86367 0.70377 0.14315 1.00000
H8 H 0.70377 0.86367 0.64315 1.00000
O1 O 0.19304 0.72517 0.50891 1.00000
O2 O 0.72517 0.19304 0.00891 1.00000
O3 O 0.72458 0.78816 0.50937 1.00000
O4 O 0.78816 0.72458 0.00937 1.00000
O5 O 0.26610 0.26273 0.49619 1.00000
O6 O 0.26273 0.26610 0.99619 1.00000
O7 O 0.46603 0.69162 0.35006 1.00000
O8 O 0.69162 0.46603 0.85006 1.00000
O9 O 0.08467 0.92795 0.35051 1.00000
O10 O 0.92795 0.08467 0.85051 1.00000
O11 O 0.85751 0.31176 0.34402 1.00000
O12 O 0.31176 0.85751 0.84402 1.00000
O13 O 0.52067 0.96628 0.20604 1.00000
O14 O 0.96628 0.52067 0.70604 1.00000
O15 O 0.13511 0.35593 0.20254 1.00000
O16 O 0.35593 0.13511 0.70254 1.00000
O17 O 0.90892 0.74543 0.20642 1.00000
O18 O 0.74543 0.90892 0.70642 1.00000
