Y(HO3)2
Alexandria ALEXAlex-ID: agm007287846 · 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
AB2C6_2451_spg15
YO5 H2O
2024-08-26 06:09:21.931279
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007287846).
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
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# CIF generated by HEAS from Alexandria entry agm007287846
data_agm007287846
_cell_length_a 6.69991
_cell_length_b 6.69991
_cell_length_c 6.47839
_cell_angle_alpha 74.04205
_cell_angle_beta 74.04205
_cell_angle_gamma 72.74507
_cell_volume 261.02787
_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 0.09733 0.90267 0.75000 1.00000
Y2 Y 0.90267 0.09733 0.25000 1.00000
H1 H 0.70159 0.86736 0.68322 1.00000
H2 H 0.13264 0.29841 0.81678 1.00000
H3 H 0.29841 0.13264 0.31678 1.00000
H4 H 0.86736 0.70159 0.18322 1.00000
O1 O 0.53493 0.36376 0.98743 1.00000
O2 O 0.63624 0.46507 0.51257 1.00000
O3 O 0.46507 0.63624 0.01257 1.00000
O4 O 0.36376 0.53493 0.48743 1.00000
O5 O 0.76619 0.45815 0.32230 1.00000
O6 O 0.54185 0.23381 0.17770 1.00000
O7 O 0.23381 0.54185 0.67770 1.00000
O8 O 0.45815 0.76619 0.82230 1.00000
O9 O 0.82311 0.93081 0.60238 1.00000
O10 O 0.06919 0.17689 0.89762 1.00000
O11 O 0.17689 0.06919 0.39762 1.00000
O12 O 0.93081 0.82311 0.10238 1.00000
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