As16S17
Alexandria ALEXAlex-ID: agm005235134 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A16B17_0_spg1
As2S3 AsS
2024-10-09 00:43:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235134).
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 agm005235134
data_agm005235134
_cell_length_a 7.96736
_cell_length_b 7.20188
_cell_length_c 19.97868
_cell_angle_alpha 81.88002
_cell_angle_beta 79.49188
_cell_angle_gamma 89.75465
_cell_volume 1115.57868
_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 0.18774 0.78028 0.03135 1.00000
As2 As 0.18617 0.72657 0.20808 1.00000
As3 As 0.19400 0.84670 0.53752 1.00000
As4 As 0.24292 0.40783 0.15777 1.00000
As5 As 0.20827 0.77573 0.71302 1.00000
As6 As 0.26311 0.46466 0.65733 1.00000
As7 As 0.54230 0.27727 0.43060 1.00000
As8 As 0.49927 0.77737 0.05869 1.00000
As9 As 0.47125 0.26356 0.93792 1.00000
As10 As 0.51028 0.84263 0.56121 1.00000
As11 As 0.71721 0.54710 0.35152 1.00000
As12 As 0.77289 0.08676 0.28770 1.00000
As13 As 0.83232 0.18175 0.45945 1.00000
As14 As 0.73180 0.66347 0.83994 1.00000
As15 As 0.78422 0.16039 0.78837 1.00000
As16 As 0.77702 0.25145 0.96545 1.00000
S1 S 0.04665 0.87649 0.12852 1.00000
S2 S 0.11782 0.47410 0.06496 1.00000
S3 S 0.06113 0.93310 0.63748 1.00000
S4 S 0.12935 0.53889 0.56725 1.00000
S5 S 0.50984 0.08506 0.35643 1.00000
S6 S 0.44071 0.87168 0.16325 1.00000
S7 S 0.51235 0.47010 0.09935 1.00000
S8 S 0.46172 0.56845 0.89205 1.00000
S9 S 0.50983 0.10977 0.84535 1.00000
S10 S 0.45931 0.92757 0.66711 1.00000
S11 S 0.52858 0.53359 0.59640 1.00000
S12 S 0.80255 0.40369 0.25738 1.00000
S13 S 0.81171 0.47699 0.75616 1.00000
S14 S 0.91508 0.48992 0.42074 1.00000
S15 S 0.92980 0.01797 0.37189 1.00000
S16 S 0.86256 0.55296 0.92902 1.00000
S17 S 0.91132 0.09307 0.88175 1.00000
