Al(HO)3
Alexandria ALEXAlex-ID: agm005274450 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_507_spg2
AlHO2 H2O
2023-05-06 15:36:54.200181
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005274450).
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 agm005274450
data_agm005274450
_cell_length_a 5.04853
_cell_length_b 5.04341
_cell_length_c 5.33967
_cell_angle_alpha 100.94813
_cell_angle_beta 104.80590
_cell_angle_gamma 118.08111
_cell_volume 108.02921
_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 0.16627 0.32594 0.99852 1.00000
Al2 Al 0.83373 0.67406 0.00148 1.00000
H1 H 0.12865 0.60423 0.41205 1.00000
H2 H 0.87135 0.39577 0.58795 1.00000
H3 H 0.56591 0.90917 0.20151 1.00000
H4 H 0.28679 0.16816 0.41663 1.00000
H5 H 0.71321 0.83184 0.58337 1.00000
H6 H 0.43409 0.09083 0.79849 1.00000
O1 O 0.02199 0.52985 0.78090 1.00000
O2 O 0.23341 0.08782 0.21465 1.00000
O3 O 0.59226 0.73020 0.21139 1.00000
O4 O 0.40774 0.26980 0.78861 1.00000
O5 O 0.76659 0.91218 0.78535 1.00000
O6 O 0.97801 0.47015 0.21910 1.00000
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