As2O3
Alexandria ALEXAlex-ID: agm005289754 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_3335_spg14
As2O3
2023-05-08 08:56:51.917589
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289754).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005289754
data_agm005289754
_cell_length_a 4.68352
_cell_length_b 8.29627
_cell_length_c 11.76365
_cell_angle_alpha 56.36238
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 380.54976
_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
As1 As 0.16605 0.54804 0.13792 1.00000
As2 As 0.66605 0.45196 0.36208 1.00000
As3 As 0.83395 0.45196 0.86208 1.00000
As4 As 0.33395 0.54804 0.63792 1.00000
As5 As 0.62454 0.91564 0.20321 1.00000
As6 As 0.12454 0.08436 0.29679 1.00000
As7 As 0.37546 0.08436 0.79679 1.00000
As8 As 0.87546 0.91564 0.70321 1.00000
O1 O 0.11356 0.32925 0.13987 1.00000
O2 O 0.61356 0.67075 0.36013 1.00000
O3 O 0.88644 0.67075 0.86013 1.00000
O4 O 0.38644 0.32925 0.63987 1.00000
O5 O 0.31127 0.42158 0.31338 1.00000
O6 O 0.81127 0.57842 0.18662 1.00000
O7 O 0.68873 0.57842 0.68662 1.00000
O8 O 0.18873 0.42158 0.81338 1.00000
O9 O 0.50079 0.96829 0.71147 1.00000
O10 O 0.00079 0.03171 0.78853 1.00000
O11 O 0.49921 0.03171 0.28853 1.00000
O12 O 0.99921 0.96829 0.21147 1.00000
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