Y2S3
Alexandria ALEXAlex-ID: agm003246718 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_32_spg122
Y2S3
2022-01-03 06:44:22.741774
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003246718).
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 agm003246718
data_agm003246718
_cell_length_a 13.81235
_cell_length_b 13.81235
_cell_length_c 13.81235
_cell_angle_alpha 144.79417
_cell_angle_beta 144.79417
_cell_angle_gamma 50.64136
_cell_volume 871.39144
_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
Y1 Y 0.35143 0.45086 0.37918 1.00000
Y2 Y 0.07169 0.97226 0.62082 1.00000
Y3 Y 0.66443 0.66443 0.00000 1.00000
Y4 Y 0.37500 0.00688 0.13188 1.00000
Y5 Y 0.67831 0.79914 0.40057 1.00000
Y6 Y 0.08557 0.58557 0.50000 1.00000
Y7 Y 0.87500 0.24312 0.86812 1.00000
Y8 Y 0.39857 0.27774 0.59943 1.00000
Y9 Y 0.72226 0.32169 0.12082 1.00000
Y10 Y 0.41443 0.91443 0.50000 1.00000
Y11 Y 0.99312 0.12500 0.36812 1.00000
Y12 Y 0.75688 0.62500 0.63188 1.00000
Y13 Y 0.20086 0.60143 0.87918 1.00000
Y14 Y 0.33557 0.33557 0.00000 1.00000
Y15 Y 0.02774 0.64857 0.09943 1.00000
Y16 Y 0.54914 0.92831 0.90057 1.00000
S1 S 0.00340 0.61954 0.25418 1.00000
S2 S 0.57347 0.32742 0.61367 1.00000
S3 S 0.36536 0.74922 0.74582 1.00000
S4 S 0.38464 0.63046 0.88386 1.00000
S5 S 0.74660 0.50078 0.11614 1.00000
S6 S 0.71375 0.95980 0.38633 1.00000
S7 S 0.34329 0.93807 0.24655 1.00000
S8 S 0.03625 0.92258 0.74605 1.00000
S9 S 0.90326 0.65671 0.59478 1.00000
S10 S 0.69152 0.09674 0.75345 1.00000
S11 S 0.17653 0.29020 0.25395 1.00000
S12 S 0.70980 0.96375 0.88633 1.00000
S13 S 0.07742 0.82347 0.11367 1.00000
S14 S 0.06193 0.30848 0.40522 1.00000
S15 S 0.67258 0.28625 0.24605 1.00000
S16 S 0.36954 0.25340 0.75418 1.00000
S17 S 0.25078 0.99660 0.61614 1.00000
S18 S 0.04020 0.42653 0.75395 1.00000
S19 S 0.49922 0.61536 0.24582 1.00000
S20 S 0.05848 0.31193 0.90522 1.00000
S21 S 0.40671 0.15326 0.09478 1.00000
S22 S 0.38046 0.63464 0.38386 1.00000
S23 S 0.68807 0.59329 0.74655 1.00000
S24 S 0.84674 0.94152 0.25345 1.00000
