Y3Sb2I
Alexandria ALEXAlex-ID: agm034507919 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Y2SbI2 YSb Y5Sb3
2025-04-14 14:39:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034507919).
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 agm034507919
data_agm034507919
_cell_length_a 14.65965
_cell_length_b 13.99931
_cell_length_c 7.68098
_cell_angle_alpha 79.26094
_cell_angle_beta 69.75650
_cell_angle_gamma 30.98257
_cell_volume 741.21252
_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 0.68026 0.16702 0.79350 1.00000
Y2 Y 0.16702 0.68026 0.35922 1.00000
Y3 Y 0.56974 0.08298 0.45650 1.00000
Y4 Y 0.08298 0.56974 0.89078 1.00000
Y5 Y 0.53565 0.96435 0.96435 1.00000
Y6 Y 0.96435 0.53565 0.53565 1.00000
Y7 Y 0.89078 0.45650 0.08298 1.00000
Y8 Y 0.45650 0.89078 0.56974 1.00000
Y9 Y 0.35922 0.79350 0.16702 1.00000
Y10 Y 0.79350 0.35922 0.68026 1.00000
Y11 Y 0.71435 0.28565 0.28565 1.00000
Y12 Y 0.28565 0.71435 0.71435 1.00000
Sb1 Sb 0.00620 0.00620 0.49380 1.00000
Sb2 Sb 0.41145 0.41145 0.58855 1.00000
Sb3 Sb 0.83855 0.83855 0.66145 1.00000
Sb4 Sb 0.24380 0.24380 0.75620 1.00000
Sb5 Sb 0.75620 0.75620 0.24380 1.00000
Sb6 Sb 0.66145 0.66145 0.83855 1.00000
Sb7 Sb 0.58855 0.58855 0.41145 1.00000
Sb8 Sb 0.49380 0.49380 0.00620 1.00000
I1 I 0.91871 0.91871 0.08129 1.00000
I2 I 0.33129 0.33129 0.16871 1.00000
I3 I 0.16871 0.16871 0.33129 1.00000
I4 I 0.08129 0.08129 0.91871 1.00000
