AsOs3
Alexandria ALEXAlex-ID: agm005490726 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_6_spg139
As2Os Os
2023-03-18 08:37:31.581798
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005490726).
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 agm005490726
data_agm005490726
_cell_length_a 8.13290
_cell_length_b 8.13290
_cell_length_c 8.13290
_cell_angle_alpha 152.00394
_cell_angle_beta 152.00394
_cell_angle_gamma 40.00754
_cell_volume 118.30489
_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 0.61182 0.61182 0.00000 1.00000
As2 As 0.38818 0.38818 0.00000 1.00000
Os1 Os 0.00000 0.50000 0.50000 1.00000
Os2 Os 0.50000 0.00000 0.50000 1.00000
Os3 Os 0.75000 0.25000 0.50000 1.00000
Os4 Os 0.25000 0.75000 0.50000 1.00000
Os5 Os 0.86645 0.86645 0.00000 1.00000
Os6 Os 0.13355 0.13355 0.00000 1.00000
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