Y5As4O
Alexandria ALEXAlex-ID: agm003658890 · 空间群: I4 (#79)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_149_spg79
Y2O3 YAs Y
2022-04-07 17:24:42.614965
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003658890).
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 agm003658890
data_agm003658890
_cell_length_a 5.79435
_cell_length_b 6.95652
_cell_length_c 6.95652
_cell_angle_alpha 80.01174
_cell_angle_beta 65.38814
_cell_angle_gamma 65.38814
_cell_volume 231.77111
_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
Y1 Y 0.90459 0.38487 0.81066 1.00000
Y2 Y 0.28946 0.81066 0.61513 1.00000
Y3 Y 0.71525 0.18934 0.38487 1.00000
Y4 Y 0.10012 0.61513 0.18934 1.00000
Y5 Y 0.43537 1.00000 0.00000 1.00000
As1 As 0.40756 0.39491 0.79468 1.00000
As2 As 0.80246 0.79468 0.60509 1.00000
As3 As 0.20224 0.20532 0.39491 1.00000
As4 As 0.59715 0.60509 0.20532 1.00000
O1 O 0.05612 0.00000 0.00000 1.00000
