Sn(S4I)4
Alexandria ALEXAlex-ID: agm003248652 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C16_0_spg43
Sn(S4I)4
2022-01-03 18:27:52.774518
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003248652).
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 agm003248652
data_agm003248652
_cell_length_a 16.41737
_cell_length_b 13.24349
_cell_length_c 13.10960
_cell_angle_alpha 77.06585
_cell_angle_beta 51.83260
_cell_angle_gamma 51.10155
_cell_volume 1680.06437
_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 0.24699 0.25301 0.25301 1.00000
Sn2 Sn 0.99699 0.00301 0.00301 1.00000
S1 S 0.53032 0.46634 0.25280 1.00000
S2 S 0.31777 0.86965 0.17438 1.00000
S3 S 0.75054 0.25280 0.46634 1.00000
S4 S 0.80020 0.53892 0.33281 1.00000
S5 S 0.63820 0.17438 0.86965 1.00000
S6 S 0.18179 0.31332 0.64515 1.00000
S7 S 0.60791 0.91647 0.58128 1.00000
S8 S 0.32850 0.80504 0.32718 1.00000
S9 S 0.63226 0.66097 0.34369 1.00000
S10 S 0.32807 0.33281 0.53892 1.00000
S11 S 0.71108 0.44980 0.92193 1.00000
S12 S 0.78366 0.71968 0.49946 1.00000
S13 S 0.33353 0.64209 0.35565 1.00000
S14 S 0.90631 0.88692 0.61774 1.00000
S15 S 0.60485 0.39026 0.06821 1.00000
S16 S 0.89435 0.58128 0.91647 1.00000
S17 S 0.25367 0.54272 0.74203 1.00000
S18 S 0.70728 0.99633 0.78842 1.00000
S19 S 0.44496 0.92150 0.71072 1.00000
S20 S 0.38035 0.93223 0.61180 1.00000
S21 S 0.36308 0.34369 0.66097 1.00000
S22 S 0.93668 0.06821 0.39026 1.00000
S23 S 0.07562 0.61180 0.93223 1.00000
S24 S 0.53928 0.32718 0.80504 1.00000
S25 S 0.50797 0.78842 0.99633 1.00000
S26 S 0.91719 0.92193 0.44980 1.00000
S27 S 0.66872 0.35565 0.64209 1.00000
S28 S 0.85974 0.64515 0.31332 1.00000
S29 S 0.92282 0.71072 0.92150 1.00000
S30 S 0.58903 0.61774 0.88692 1.00000
S31 S 0.46158 0.74203 0.54272 1.00000
S32 S 0.99720 0.49946 0.71968 1.00000
I1 I 0.21681 0.78176 0.97597 1.00000
I2 I 0.96854 0.22148 0.03366 1.00000
I3 I 0.02545 0.97597 0.78176 1.00000
I4 I 0.77633 0.03366 0.22148 1.00000
I5 I 0.46824 0.03319 0.22455 1.00000
I6 I 0.27403 0.22455 0.03319 1.00000
I7 I 0.21634 0.47367 0.28146 1.00000
I8 I 0.02852 0.28146 0.47367 1.00000
