Cs3AsH2S4O
Alexandria ALEXAlex-ID: agm006314616 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D3E4_13_spg14
Cs3AsS4 H2O
2024-08-26 12:30:58.413487
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006314616).
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 agm006314616
data_agm006314616
_cell_length_a 10.05695
_cell_length_b 9.77111
_cell_length_c 16.41761
_cell_angle_alpha 53.18794
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1291.63042
_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
Cs1 Cs 0.13246 0.69173 0.71072 1.00000
Cs2 Cs 0.63246 0.30827 0.78928 1.00000
Cs3 Cs 0.86754 0.30827 0.28928 1.00000
Cs4 Cs 0.36754 0.69173 0.21072 1.00000
Cs5 Cs 0.41740 0.18746 0.55032 1.00000
Cs6 Cs 0.91740 0.81254 0.94968 1.00000
Cs7 Cs 0.58260 0.81254 0.44968 1.00000
Cs8 Cs 0.08260 0.18746 0.05032 1.00000
Cs9 Cs 0.42378 0.73798 0.92257 1.00000
Cs10 Cs 0.92378 0.26202 0.57743 1.00000
Cs11 Cs 0.57622 0.26202 0.07743 1.00000
Cs12 Cs 0.07622 0.73798 0.42257 1.00000
As1 As 0.20560 0.19987 0.78127 1.00000
As2 As 0.70560 0.80013 0.71873 1.00000
As3 As 0.79440 0.80013 0.21873 1.00000
As4 As 0.29440 0.19987 0.28127 1.00000
H1 H 0.34832 0.34000 0.89500 1.00000
H2 H 0.84832 0.66000 0.60500 1.00000
H3 H 0.65168 0.66000 0.10500 1.00000
H4 H 0.15168 0.34000 0.39500 1.00000
H5 H 0.41422 0.52468 0.83092 1.00000
H6 H 0.91422 0.47532 0.66908 1.00000
H7 H 0.58578 0.47532 0.16908 1.00000
H8 H 0.08578 0.52468 0.33092 1.00000
S1 S 0.82805 0.90759 0.58118 1.00000
S2 S 0.32805 0.09241 0.91882 1.00000
S3 S 0.17195 0.09241 0.41882 1.00000
S4 S 0.67195 0.90759 0.08118 1.00000
S5 S 0.51066 0.73224 0.69062 1.00000
S6 S 0.01066 0.26776 0.80938 1.00000
S7 S 0.48934 0.26776 0.30938 1.00000
S8 S 0.98934 0.73224 0.19062 1.00000
S9 S 0.17556 0.00503 0.75589 1.00000
S10 S 0.67556 0.99497 0.74411 1.00000
S11 S 0.82444 0.99497 0.24411 1.00000
S12 S 0.32444 0.00503 0.25589 1.00000
S13 S 0.30152 0.42595 0.64910 1.00000
S14 S 0.80152 0.57405 0.85090 1.00000
S15 S 0.69848 0.57405 0.35090 1.00000
S16 S 0.19848 0.42595 0.14910 1.00000
O1 O 0.36018 0.44331 0.89326 1.00000
O2 O 0.86018 0.55669 0.60674 1.00000
O3 O 0.63982 0.55669 0.10674 1.00000
O4 O 0.13982 0.44331 0.39326 1.00000
