Al(IO4)2
Alexandria ALEXAlex-ID: agm005994906 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_3_spg164
Al(IO3)3 I2O5 AlO5
2023-10-20 08:11:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994906).
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 agm005994906
data_agm005994906
_cell_length_a 6.45726
_cell_length_b 5.65858
_cell_length_c 5.65865
_cell_angle_alpha 120.00133
_cell_angle_beta 90.00127
_cell_angle_gamma 89.99832
_cell_volume 179.05757
_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 0.00000 0.00000 0.99999 1.00000
I1 I 0.26192 0.33335 0.66668 1.00000
I2 I 0.73807 0.66665 0.33330 1.00000
O1 O 0.46301 0.66668 0.33332 1.00000
O2 O 0.53699 0.33332 0.66666 1.00000
O3 O 0.81429 0.84752 0.15017 1.00000
O4 O 0.18569 0.15025 0.30269 1.00000
O5 O 0.18574 0.69736 0.84757 1.00000
O6 O 0.18571 0.15248 0.84981 1.00000
O7 O 0.81432 0.84975 0.69729 1.00000
O8 O 0.81426 0.30264 0.15241 1.00000
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