ZrAl2O
Alexandria ALEXAlex-ID: agm002872097 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_49_spg227
ZrAl2 Al2O3 ZrO2
2016-01-13 21:18:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002872097).
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 agm002872097
data_agm002872097
_cell_length_a 5.89614
_cell_length_b 5.89614
_cell_length_c 5.75240
_cell_angle_alpha 59.16992
_cell_angle_beta 59.16992
_cell_angle_gamma 90.00000
_cell_volume 137.78244
_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
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.25000 0.75000 0.50000 1.00000
Al1 Al 0.48474 0.12500 0.25000 1.00000
Al2 Al 0.26526 0.62500 0.25000 1.00000
Al3 Al 0.37500 0.51526 0.75000 1.00000
Al4 Al 0.87500 0.73474 0.75000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.75000 0.25000 0.50000 1.00000
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