Al2CuO4
Alexandria ALEXAlex-ID: agm005290508 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_6_spg74
CuO Al2O3
2023-05-06 18:13:44.859411
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290508).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005290508
data_agm005290508
_cell_length_a 5.83730
_cell_length_b 5.83730
_cell_length_c 5.83730
_cell_angle_alpha 122.79813
_cell_angle_beta 121.72737
_cell_angle_gamma 86.12621
_cell_volume 135.48007
_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 0.38830 0.13830 0.25000 1.00000
Al2 Al 0.61170 0.86170 0.75000 1.00000
Al3 Al 0.00000 0.50000 0.50000 1.00000
Al4 Al 0.50000 0.50000 0.00000 1.00000
Cu1 Cu 0.00000 0.50000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
O1 O 0.22671 0.73007 0.49664 1.00000
O2 O 0.73343 0.73007 0.00336 1.00000
O3 O 0.26657 0.26993 0.99664 1.00000
O4 O 0.73335 0.24895 0.01560 1.00000
O5 O 0.73335 0.71775 0.48440 1.00000
O6 O 0.77329 0.26993 0.50336 1.00000
O7 O 0.26665 0.28225 0.51560 1.00000
O8 O 0.26665 0.75105 0.98440 1.00000
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