As3W2
Alexandria ALEXAlex-ID: agm005506836 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_101_spg43
As3W2
2023-03-20 21:39:48.073877
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506836).
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 agm005506836
data_agm005506836
_cell_length_a 8.76522
_cell_length_b 7.32339
_cell_length_c 5.89927
_cell_angle_alpha 82.28234
_cell_angle_beta 55.88633
_cell_angle_gamma 41.83112
_cell_volume 179.41276
_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 0.66594 0.68842 0.11784 1.00000
As2 As 0.52782 0.11782 0.68842 1.00000
As3 As 0.13217 0.72218 0.58406 1.00000
As4 As 0.56158 0.58406 0.72220 1.00000
As5 As 0.14064 0.35935 0.35935 1.00000
As6 As 0.89062 0.10938 0.10934 1.00000
W1 W 0.51963 0.32086 0.01355 1.00000
W2 W 0.14598 0.01353 0.32086 1.00000
W3 W 0.23647 0.10404 0.73037 1.00000
W4 W 0.92915 0.73037 0.10402 1.00000
