SnH4SNO4F
Alexandria ALEXAlex-ID: agm005232137 · 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
ABCDE4F4_4_spg14
SnH4SNO4F
2024-10-05 03:24:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005232137).
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 agm005232137
data_agm005232137
_cell_length_a 4.89484
_cell_length_b 14.92311
_cell_length_c 8.15871
_cell_angle_alpha 90.00000
_cell_angle_beta 90.34790
_cell_angle_gamma 90.00000
_cell_volume 595.95280
_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
Sn1 Sn 0.82042 0.72746 0.98516 1.00000
Sn2 Sn 0.17958 0.22746 0.51484 1.00000
Sn3 Sn 0.17958 0.27254 0.01484 1.00000
Sn4 Sn 0.82042 0.77254 0.48516 1.00000
H1 H 0.24560 0.55971 0.39251 1.00000
H2 H 0.75440 0.05971 0.10749 1.00000
H3 H 0.75440 0.44029 0.60749 1.00000
H4 H 0.24560 0.94029 0.89251 1.00000
H5 H 0.42208 0.58104 0.21768 1.00000
H6 H 0.57792 0.08104 0.28232 1.00000
H7 H 0.57792 0.41896 0.78232 1.00000
H8 H 0.42208 0.91896 0.71768 1.00000
H9 H 0.28165 0.47912 0.24957 1.00000
H10 H 0.71835 0.97912 0.25043 1.00000
H11 H 0.71835 0.52088 0.75043 1.00000
H12 H 0.28165 0.02088 0.74957 1.00000
H13 H 0.07484 0.56866 0.21312 1.00000
H14 H 0.92516 0.06866 0.28688 1.00000
H15 H 0.92516 0.43134 0.78688 1.00000
H16 H 0.07484 0.93134 0.71312 1.00000
S1 S 0.27650 0.85386 0.23226 1.00000
S2 S 0.72350 0.35386 0.26774 1.00000
S3 S 0.72350 0.14614 0.76774 1.00000
S4 S 0.27650 0.64614 0.73226 1.00000
N1 N 0.25592 0.54738 0.26717 1.00000
N2 N 0.74408 0.04738 0.23283 1.00000
N3 N 0.74408 0.45262 0.73283 1.00000
N4 N 0.25592 0.95262 0.76717 1.00000
O1 O 0.20854 0.76105 0.17356 1.00000
O2 O 0.79146 0.26105 0.32644 1.00000
O3 O 0.79146 0.23895 0.82644 1.00000
O4 O 0.20854 0.73895 0.67356 1.00000
O5 O 0.57764 0.64110 0.76825 1.00000
O6 O 0.42236 0.14110 0.73175 1.00000
O7 O 0.42236 0.35890 0.23175 1.00000
O8 O 0.57764 0.85890 0.26825 1.00000
O9 O 0.12908 0.63039 0.89268 1.00000
O10 O 0.87092 0.13039 0.60732 1.00000
O11 O 0.87092 0.36961 0.10732 1.00000
O12 O 0.12908 0.86961 0.39268 1.00000
O13 O 0.19917 0.92261 0.11238 1.00000
O14 O 0.80083 0.42261 0.38762 1.00000
O15 O 0.80083 0.07739 0.88762 1.00000
O16 O 0.19917 0.57739 0.61238 1.00000
F1 F 0.75042 0.62431 0.15249 1.00000
F2 F 0.24958 0.12431 0.34751 1.00000
F3 F 0.24958 0.37569 0.84751 1.00000
F4 F 0.75042 0.87569 0.65249 1.00000
