As2H6CO6
Alexandria ALEXAlex-ID: agm005243223 · 空间群: Aea2 (#41)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6D6_32_spg41
As2O3 H2O C
2023-05-14 02:15:58.221341
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243223).
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 agm005243223
data_agm005243223
_cell_length_a 7.30695
_cell_length_b 7.30695
_cell_length_c 7.32414
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 115.20525
_cell_volume 353.81455
_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 0.50449 0.76518 0.03816 1.00000
As2 As 0.76518 0.50449 0.96184 1.00000
As3 As 0.00449 0.26518 0.46184 1.00000
As4 As 0.26518 0.00449 0.53816 1.00000
H1 H 0.45187 0.81538 0.34461 1.00000
H2 H 0.81538 0.45187 0.65539 1.00000
H3 H 0.95187 0.31538 0.15539 1.00000
H4 H 0.31538 0.95187 0.84461 1.00000
H5 H 0.72906 0.07426 0.93245 1.00000
H6 H 0.07426 0.72906 0.06755 1.00000
H7 H 0.22906 0.57426 0.56755 1.00000
H8 H 0.57426 0.22906 0.43245 1.00000
H9 H 0.43030 0.40828 0.12181 1.00000
H10 H 0.40828 0.43030 0.87819 1.00000
H11 H 0.93030 0.90828 0.37819 1.00000
H12 H 0.90828 0.93030 0.62181 1.00000
C1 C 0.49938 0.49938 0.00000 1.00000
C2 C 0.99938 0.99938 0.50000 1.00000
O1 O 0.57442 0.83145 0.26475 1.00000
O2 O 0.83145 0.57442 0.73525 1.00000
O3 O 0.07442 0.33145 0.23525 1.00000
O4 O 0.33145 0.07442 0.76475 1.00000
O5 O 0.70244 0.92842 0.90205 1.00000
O6 O 0.92842 0.70244 0.09795 1.00000
O7 O 0.20244 0.42842 0.59795 1.00000
O8 O 0.42842 0.20244 0.40205 1.00000
O9 O 0.28653 0.77746 0.97826 1.00000
O10 O 0.77746 0.28653 0.02174 1.00000
O11 O 0.78653 0.27746 0.52174 1.00000
O12 O 0.27746 0.78653 0.47826 1.00000
