AlWO3
Alexandria ALEXAlex-ID: agm005239941 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_6419_spg62
WO2 Al2O3 W
2023-05-08 08:27:15.869289
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239941).
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 agm005239941
data_agm005239941
_cell_length_a 4.86516
_cell_length_b 5.93809
_cell_length_c 8.70385
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 251.45230
_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 0.45774 0.15863 0.75000 1.00000
Al2 Al 0.95774 0.34137 0.25000 1.00000
Al3 Al 0.04226 0.65863 0.75000 1.00000
Al4 Al 0.54226 0.84137 0.25000 1.00000
W1 W 0.50000 0.50000 0.50000 1.00000
W2 W 0.00000 0.00000 0.50000 1.00000
W3 W 0.00000 0.00000 0.00000 1.00000
W4 W 0.50000 0.50000 0.00000 1.00000
O1 O 0.14973 0.31861 0.41713 1.00000
O2 O 0.64973 0.18139 0.58287 1.00000
O3 O 0.35027 0.81861 0.08287 1.00000
O4 O 0.85027 0.68139 0.91713 1.00000
O5 O 0.85027 0.68139 0.58287 1.00000
O6 O 0.35027 0.81861 0.41713 1.00000
O7 O 0.64973 0.18139 0.91713 1.00000
O8 O 0.14973 0.31861 0.08287 1.00000
O9 O 0.67727 0.54115 0.25000 1.00000
O10 O 0.17727 0.95885 0.75000 1.00000
O11 O 0.82273 0.04115 0.25000 1.00000
O12 O 0.32273 0.45885 0.75000 1.00000
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