As2C4S2O
Alexandria ALEXAlex-ID: agm005283335 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_830_spg15
AsS CO2 C
2024-10-20 06:20:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005283335).
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 agm005283335
data_agm005283335
_cell_length_a 4.54668
_cell_length_b 11.62332
_cell_length_c 15.57913
_cell_angle_alpha 105.48624
_cell_angle_beta 98.39068
_cell_angle_gamma 90.00000
_cell_volume 784.27894
_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 0.21028 0.00601 0.17977 1.00000
As2 As 0.03051 0.49399 0.82023 1.00000
As3 As 0.78972 0.99399 0.82023 1.00000
As4 As 0.96949 0.50601 0.17977 1.00000
As5 As 0.50062 0.06459 0.40100 1.00000
As6 As 0.09963 0.43541 0.59900 1.00000
As7 As 0.49938 0.93541 0.59900 1.00000
As8 As 0.90037 0.56459 0.40100 1.00000
C1 C 0.51943 0.97829 0.03363 1.00000
C2 C 0.48580 0.52171 0.96637 1.00000
C3 C 0.48057 0.02171 0.96637 1.00000
C4 C 0.51420 0.47829 0.03363 1.00000
C5 C 0.53577 0.93840 0.10668 1.00000
C6 C 0.42909 0.56160 0.89332 1.00000
C7 C 0.46423 0.06160 0.89332 1.00000
C8 C 0.57091 0.43840 0.10668 1.00000
C9 C 0.08611 0.28034 0.45313 1.00000
C10 C 0.63298 0.21966 0.54687 1.00000
C11 C 0.91389 0.71966 0.54687 1.00000
C12 C 0.36702 0.78034 0.45313 1.00000
C13 C 0.18239 0.17974 0.40632 1.00000
C14 C 0.77607 0.32026 0.59368 1.00000
C15 C 0.81761 0.82026 0.59368 1.00000
C16 C 0.22393 0.67974 0.40632 1.00000
S1 S 0.31066 0.35743 0.14289 1.00000
S2 S 0.16777 0.14257 0.85711 1.00000
S3 S 0.68934 0.64257 0.85711 1.00000
S4 S 0.83223 0.85743 0.14289 1.00000
S5 S 0.81389 0.19395 0.35171 1.00000
S6 S 0.46218 0.30605 0.64829 1.00000
S7 S 0.18611 0.80605 0.64829 1.00000
S8 S 0.53782 0.69395 0.35171 1.00000
O1 O 0.37811 0.97169 0.28312 1.00000
O2 O 0.09498 0.52831 0.71688 1.00000
O3 O 0.62189 0.02831 0.71688 1.00000
O4 O 0.90502 0.47169 0.28312 1.00000
