AlCoO3
Alexandria ALEXAlex-ID: agm005285771 · 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
ABC3_7181_spg2
CoO8 Co3O4 Al2O3
2023-04-21 08:24:00.166024
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285771).
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 agm005285771
data_agm005285771
_cell_length_a 5.16972
_cell_length_b 5.94191
_cell_length_c 5.51029
_cell_angle_alpha 119.74967
_cell_angle_beta 73.54549
_cell_angle_gamma 126.01464
_cell_volume 118.85951
_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 0.19593 0.96694 0.07058 1.00000
Al2 Al 0.80407 0.03306 0.92942 1.00000
Co1 Co 0.47580 0.72744 0.33505 1.00000
Co2 Co 0.52420 0.27256 0.66495 1.00000
O1 O 0.52616 0.04560 0.23634 1.00000
O2 O 0.07469 0.13340 0.63765 1.00000
O3 O 0.81198 0.70661 0.87096 1.00000
O4 O 0.18802 0.29339 0.12904 1.00000
O5 O 0.92531 0.86660 0.36235 1.00000
O6 O 0.47384 0.95440 0.76366 1.00000
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